From 31ae0b54564d43570a34a07826bfa439150b064c Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 29 Jan 2014 15:24:10 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11374 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- examples/reax/AB/README | 30 + examples/reax/AB/data.AB | 121 + examples/reax/AB/ffield.reax.AB | 151 + examples/reax/AB/in.AB | 23 + examples/reax/AB/lmp_control | 17 + examples/reax/AB/param.qeq | 3 + examples/reax/AuO/README | 18 + examples/reax/AuO/data.AuO | 976 ++ examples/reax/AuO/ffield.reax.AuO | 105 + examples/reax/AuO/in.AuO | 23 + examples/reax/AuO/lmp_control | 17 + examples/reax/AuO/param.qeq | 2 + examples/reax/CHO/README | 25 + examples/reax/CHO/data.CHO | 122 + examples/reax/CHO/ffield.reax.cho | 123 + examples/reax/CHO/in.CHO | 23 + examples/reax/CHO/lmp_control | 17 + examples/reax/CHO/param.qeq | 3 + examples/reax/FC/README | 13 + examples/reax/FC/data.FC | 17296 +++++++++++++++++++++ examples/reax/FC/ffield.reax.FC | 361 + examples/reax/FC/in.FC | 34 + examples/reax/FeOH3/README | 29 + examples/reax/FeOH3/data.FeOH3 | 122 + examples/reax/FeOH3/ffield.reax.Fe_O_C_H | 160 + examples/reax/FeOH3/in.FeOH3 | 23 + examples/reax/FeOH3/lmp_control | 17 + examples/reax/FeOH3/param.qeq | 3 + examples/reax/RDX/README | 40 + examples/reax/RDX/data.RDX | 123 + examples/reax/RDX/ffield.reax.rdx | 156 + examples/reax/RDX/in.RDX | 23 + examples/reax/RDX/lmp_control | 17 + examples/reax/RDX/param.qeq | 4 + examples/reax/VOH/README | 21 + examples/reax/VOH/data.VOH | 118 + examples/reax/VOH/ffield.reax.V_O_C_H | 166 + examples/reax/VOH/in.VOH | 23 + examples/reax/VOH/lmp_control | 17 + examples/reax/VOH/param.qeq | 4 + examples/reax/ZnOH2/README | 28 + examples/reax/ZnOH2/data.ZnOH2 | 122 + examples/reax/ZnOH2/ffield.reax.ZnOH | 97 + examples/reax/ZnOH2/in.ZnOH2 | 23 + examples/reax/ZnOH2/lmp_control | 17 + examples/reax/ZnOH2/param.qeq | 3 + 46 files changed, 20859 insertions(+) create mode 100644 examples/reax/AB/README create mode 100644 examples/reax/AB/data.AB create mode 100644 examples/reax/AB/ffield.reax.AB create mode 100644 examples/reax/AB/in.AB create mode 100644 examples/reax/AB/lmp_control create mode 100644 examples/reax/AB/param.qeq create mode 100644 examples/reax/AuO/README create mode 100644 examples/reax/AuO/data.AuO create mode 100644 examples/reax/AuO/ffield.reax.AuO create mode 100644 examples/reax/AuO/in.AuO create mode 100644 examples/reax/AuO/lmp_control create mode 100644 examples/reax/AuO/param.qeq create mode 100644 examples/reax/CHO/README create mode 100644 examples/reax/CHO/data.CHO create mode 100755 examples/reax/CHO/ffield.reax.cho create mode 100644 examples/reax/CHO/in.CHO create mode 100644 examples/reax/CHO/lmp_control create mode 100644 examples/reax/CHO/param.qeq create mode 100644 examples/reax/FC/README create mode 100644 examples/reax/FC/data.FC create mode 100644 examples/reax/FC/ffield.reax.FC create mode 100644 examples/reax/FC/in.FC create mode 100644 examples/reax/FeOH3/README create mode 100644 examples/reax/FeOH3/data.FeOH3 create mode 100644 examples/reax/FeOH3/ffield.reax.Fe_O_C_H create mode 100644 examples/reax/FeOH3/in.FeOH3 create mode 100644 examples/reax/FeOH3/lmp_control create mode 100644 examples/reax/FeOH3/param.qeq create mode 100644 examples/reax/RDX/README create mode 100644 examples/reax/RDX/data.RDX create mode 100644 examples/reax/RDX/ffield.reax.rdx create mode 100644 examples/reax/RDX/in.RDX create mode 100644 examples/reax/RDX/lmp_control create mode 100644 examples/reax/RDX/param.qeq create mode 100644 examples/reax/VOH/README create mode 100644 examples/reax/VOH/data.VOH create mode 100644 examples/reax/VOH/ffield.reax.V_O_C_H create mode 100644 examples/reax/VOH/in.VOH create mode 100644 examples/reax/VOH/lmp_control create mode 100644 examples/reax/VOH/param.qeq create mode 100644 examples/reax/ZnOH2/README create mode 100644 examples/reax/ZnOH2/data.ZnOH2 create mode 100644 examples/reax/ZnOH2/ffield.reax.ZnOH create mode 100644 examples/reax/ZnOH2/in.ZnOH2 create mode 100644 examples/reax/ZnOH2/lmp_control create mode 100644 examples/reax/ZnOH2/param.qeq diff --git a/examples/reax/AB/README b/examples/reax/AB/README new file mode 100644 index 0000000000..5f12f8e477 --- /dev/null +++ b/examples/reax/AB/README @@ -0,0 +1,30 @@ +Disclaimer: Using these force fields for systems they +have not been explicitly trained against may produce +unrealistic results. Please see the README file in +each subdirectory for more detailed information. + +Ammonia Borane: + + The follow information is reproduced from: + + "Weismiller, M.R.; van Duin, A.C.T.; Lee, J.; + Yetter, R.A. J. Phys. Chem. A 2010, 114, 5485-5492" + + - QM data were generated describing the single and + (if relevant) double and triple bond dissociation + for all B/N/O/H combinations. These data were used + to derive initial ReaxFF bond parameters, and all + calculations were performed using DFT with the B3LYP + functional and the Pople 6-311G** basis set. + + - The training set was then extended with QM data + describing angular distortions in a set of small + AB-related (AB = H3N-BH3) molecules. These data + were used to derive the initial ReaxFF angular + parameters. + + - The training set was extended with reaction barriers + for key reaction steps such as H2 release + from AB, dimerization of H2B-NH2 and reaction + energies associated with H2 release from AB and with AB + oxidation. diff --git a/examples/reax/AB/data.AB b/examples/reax/AB/data.AB new file mode 100644 index 0000000000..11cf7f7b83 --- /dev/null +++ b/examples/reax/AB/data.AB @@ -0,0 +1,121 @@ +# Ammonia Borane + +104 atoms +3 atom types + +0 25.000 xlo xhi +0 25.000 ylo yhi +0 25.000 zlo zhi + +Masses + +1 1.0080 +2 10.8117 +3 14.0067 + +Atoms + + 1 3 0.0 21.58564 10.86619 4.70885 + 2 1 0.0 21.19760 9.94446 4.74054 + 3 1 0.0 21.14376 11.32383 5.48963 + 4 1 0.0 22.52969 10.72323 5.03709 + 5 2 0.0 21.33003 11.52202 3.17801 + 6 1 0.0 20.16015 11.81000 3.18142 + 7 1 0.0 22.10959 12.43989 3.23920 + 8 1 0.0 21.67217 10.56122 2.52638 + 9 3 0.0 4.24143 19.61017 3.81309 + 10 1 0.0 3.56235 19.79503 4.54088 + 11 1 0.0 3.71635 19.01681 3.17657 + 12 1 0.0 4.26467 20.49478 3.31128 + 13 2 0.0 5.67609 18.91643 4.40855 + 14 1 0.0 5.24445 17.78451 4.37952 + 15 1 0.0 6.37233 19.23409 3.46283 + 16 1 0.0 6.25149 19.12579 5.47206 + 17 3 0.0 0.89462 7.91396 14.99527 + 18 1 0.0 0.72479 8.43031 15.83903 + 19 1 0.0 1.24806 8.61493 14.37633 + 20 1 0.0 1.70866 7.41947 15.22380 + 21 2 0.0 24.55492 6.97703 14.54765 + 22 1 0.0 24.03223 6.60612 15.57703 + 23 1 0.0 23.92498 7.80225 13.92379 + 24 1 0.0 0.02583 6.09167 13.87354 + 25 3 0.0 4.66465 16.82677 16.99192 + 26 1 0.0 4.62534 16.28658 16.13848 + 27 1 0.0 3.74455 16.70664 17.37073 + 28 1 0.0 5.23064 16.24589 17.59551 + 29 2 0.0 5.02445 18.47393 16.97100 + 30 1 0.0 4.62973 18.72985 18.08626 + 31 1 0.0 6.20730 18.68932 16.81563 + 32 1 0.0 4.32199 18.83556 16.05590 + 33 3 0.0 7.48903 15.88476 18.79121 + 34 1 0.0 8.31121 15.49673 19.21568 + 35 1 0.0 6.87045 15.09772 18.76578 + 36 1 0.0 7.10399 16.44296 19.54910 + 37 2 0.0 7.93310 16.32894 17.23434 + 38 1 0.0 8.43068 15.30470 16.80480 + 39 1 0.0 6.95342 16.67000 16.59839 + 40 1 0.0 8.73737 17.23060 17.31825 + 41 3 0.0 19.55405 16.45468 3.81603 + 42 1 0.0 19.01196 16.26900 4.64950 + 43 1 0.0 18.84178 16.63550 3.12282 + 44 1 0.0 19.92571 17.37229 3.99337 + 45 2 0.0 20.78058 15.38170 3.37516 + 46 1 0.0 21.31391 15.94910 2.45252 + 47 1 0.0 21.43655 15.29867 4.38599 + 48 1 0.0 20.19343 14.37495 3.05930 + 49 3 0.0 11.25650 13.93863 6.50513 + 50 1 0.0 10.47802 13.34119 6.29339 + 51 1 0.0 10.88883 14.52507 7.24873 + 52 1 0.0 11.88104 13.31764 7.00803 + 53 2 0.0 11.80335 14.65105 5.07290 + 54 1 0.0 10.81860 15.20998 4.64424 + 55 1 0.0 12.62637 15.36828 5.60115 + 56 1 0.0 12.23749 13.81655 4.31005 + 57 3 0.0 14.12278 18.92964 16.18553 + 58 1 0.0 13.86785 18.29885 16.93515 + 59 1 0.0 14.63200 19.65592 16.67737 + 60 1 0.0 14.85867 18.42143 15.71710 + 61 2 0.0 12.82506 19.32328 15.17366 + 62 1 0.0 12.30690 18.24359 15.00075 + 63 1 0.0 12.09247 20.11034 15.72994 + 64 1 0.0 13.40632 19.74074 14.20032 + 65 3 0.0 7.15975 7.91772 21.87223 + 66 1 0.0 6.94095 8.85484 22.14906 + 67 1 0.0 7.14577 7.42244 22.75116 + 68 1 0.0 6.30154 7.60932 21.43191 + 69 2 0.0 8.65756 7.96870 21.10184 + 70 1 0.0 9.23138 8.64523 21.92967 + 71 1 0.0 9.14659 6.87844 20.90953 + 72 1 0.0 8.38539 8.53998 20.07235 + 73 3 0.0 3.60275 6.07904 14.47750 + 74 1 0.0 3.06913 6.82785 14.81958 + 75 1 0.0 4.31760 6.55009 13.96420 + 76 1 0.0 4.08183 5.77530 15.28947 + 77 2 0.0 2.92592 4.66779 13.85448 + 78 1 0.0 3.93110 4.13782 13.43914 + 79 1 0.0 2.38889 4.03886 14.73441 + 80 1 0.0 2.16003 5.04498 12.99309 + 81 3 0.0 19.85292 10.63565 14.28476 + 82 1 0.0 20.41401 10.45720 13.46284 + 83 1 0.0 19.71088 11.63033 14.24389 + 84 1 0.0 18.94474 10.27406 14.01871 + 85 2 0.0 20.47644 10.22299 15.80000 + 86 1 0.0 20.56662 9.01697 15.78854 + 87 1 0.0 21.53177 10.81320 15.70304 + 88 1 0.0 19.76851 10.65037 16.68948 + 89 3 0.0 9.35755 2.14123 0.37265 + 90 1 0.0 9.85587 2.70547 1.05361 + 91 1 0.0 9.77467 2.42073 24.50548 + 92 1 0.0 9.75048 1.22190 0.52235 + 93 2 0.0 7.67209 2.24069 0.25918 + 94 1 0.0 7.61413 3.39707 24.90925 + 95 1 0.0 7.02283 1.51970 24.53256 + 96 1 0.0 7.45770 2.01651 1.43307 + 97 3 0.0 14.57295 16.09372 1.38098 + 98 1 0.0 14.96678 16.71455 2.07503 + 99 1 0.0 14.15675 16.73222 0.71986 + 100 1 0.0 15.38847 15.76347 0.88832 + 101 2 0.0 13.58777 14.84818 1.95819 + 102 1 0.0 14.21056 14.18883 2.76070 + 103 1 0.0 12.64767 15.42497 2.46003 + 104 1 0.0 13.37239 14.31125 0.90033 diff --git a/examples/reax/AB/ffield.reax.AB b/examples/reax/AB/ffield.reax.AB new file mode 100644 index 0000000000..a745193882 --- /dev/null +++ b/examples/reax/AB/ffield.reax.AB @@ -0,0 +1,151 @@ +Reactive MD-force field for Ammonia Borane: Weismiller, M.R.; van Duin, A.C.T.; Lee, J.; Yetter, R.A. J. Phys. Chem. A 2010, 114, 5485-5492 + 39 ! Number of general parameters + 50.0000 !Overcoordination parameter + 9.4514 !Overcoordination parameter + 56.6636 !Valency angle conjugation parameter + 3.0000 !Triple bond stabilisation parameter + 6.5000 !Triple bond stabilisation parameter + 50.0000 !C2-correction + 1.0701 !Undercoordination parameter + 15.0000 !Triple bond stabilisation parameter + 11.9083 !Undercoordination parameter + 13.3822 !Undercoordination parameter + -24.6710 !Triple bond stabilization energy + 0.0000 !Lower Taper-radius + 10.0000 !Upper Taper-radius + 2.8793 !Not used + 33.8667 !Valency undercoordination + 5.8971 !Valency angle/lone pair parameter + 1.0563 !Valency angle + 2.0384 !Valency angle parameter + 6.1431 !Not used + 6.9290 !Double bond/angle parameter + 0.3989 !Double bond/angle parameter: overcoord + 3.9954 !Double bond/angle parameter: overcoord + -2.4837 !Not used + 5.8374 !Torsion/BO parameter + 10.0000 !Torsion overcoordination + 1.8820 !Torsion overcoordination + -1.2327 !Conjugation 0 (not used) + 2.1861 !Conjugation + 1.5591 !vdWaals shielding + 0.0100 !Cutoff for bond order (*100) + 0.7151 !Valency angle conjugation parameter + 2.7425 !Overcoordination parameter + 12.5819 !Overcoordination parameter + 2.1533 !Valency/lone pair parameter + 0.5000 !Not used + 20.0000 !Not used + 5.0000 !Molecular energy (not used) + 0.0000 !Molecular energy (not used) + 1.4155 !Valency angle conjugation parameter + 5 ! Nr of atoms; cov.r; valency;a.m;Rvdw;Evdw;gammaEEM;cov.r2;# + alfa;gammavdW;valency;Eunder;Eover;chiEEM;etaEEM;n.u. + cov r3;Elp;Heat inc.;n.u.;n.u.;n.u.;n.u. + ov/un;val1;n.u.;val3,vval4 + H 0.6867 1.0000 1.0080 1.3525 0.0616 0.7492 -0.1000 1.0000 + 9.3858 5.0013 1.0000 0.0000 121.1250 6.5362 7.0327 1.0000 + -0.1000 0.0000 59.5599 6.1752 4.8714 0.0009 1.0698 0.0000 + -15.7683 2.1504 1.0338 1.0000 2.8793 0.6000 0.1000 10.0000 + O 1.5423 2.0000 15.9990 2.0514 0.0880 1.0184 1.2611 6.0000 + 10.2186 7.7719 4.0000 29.5271 116.0768 8.5000 7.5530 2.0000 + 0.9909 16.0134 68.6129 42.5068 1.4404 0.0713 0.9745 0.0000 + -3.5965 2.5000 1.0493 4.0000 2.9225 1.4000 0.1000 12.0000 + N 1.5520 3.0000 14.0000 1.7695 0.1375 1.0000 1.2641 5.0000 + 10.0677 7.6886 4.0000 27.4217 100.0000 8.1308 7.0000 2.0000 + 1.0972 29.9200 -2.3700 2.5862 2.7645 2.6432 0.9745 0.0000 + -6.4340 2.6491 1.0183 4.0000 2.8793 1.4000 0.1000 10.0000 + B 1.3484 3.0000 10.8110 1.8276 0.0500 0.9088 1.0000 3.0000 + 12.4662 2.6721 3.0000 7.2404 80.0000 6.8775 6.7020 0.0000 + -1.3000 0.0000 -2.3700 4.0943 6.8208 1.0943 0.0000 0.0000 + -3.6082 1.8000 1.0564 3.0000 2.8413 1.4000 0.1000 12.0000 + X -0.1000 2.0000 1.0080 2.0000 0.0000 1.0000 -0.1000 6.0000 + 10.0000 2.5000 4.0000 0.0000 0.0000 8.5000 1.5000 0.0000 + -0.1000 0.0000 -2.3700 8.7410 13.3640 0.6690 0.9745 0.0000 + -11.0000 2.7466 1.0338 6.2998 2.8793 1.0000 0.1000 10.0000 + 10 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6 + pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr + 1 1 165.7021 0.0000 0.0000 -0.8238 0.0000 1.0000 6.0000 0.3597 + 6.5603 1.0000 0.0000 1.0000 -0.0113 5.6991 0.0000 0.0000 + 2 2 83.4125 192.4592 40.0000 -1.1375 -0.1210 1.0000 22.4755 0.9926 + 0.7782 -0.5000 7.0000 1.0000 -0.1796 6.6205 1.0000 0.0000 + 2 3 144.4207 110.3672 54.8984 0.7380 -0.1832 1.0000 17.1494 0.5521 + 1.1003 -0.4323 6.4197 1.0000 -0.2384 4.7532 1.0000 0.0000 + 3 3 104.5870 85.8215 151.8152 -0.9395 -0.2820 1.0000 12.0357 1.0000 + 0.3279 -0.4426 8.2367 1.0000 -0.1884 5.6414 1.0000 0.0000 + 1 2 207.7908 0.0000 0.0000 -0.8770 0.0000 1.0000 6.0000 0.4021 + 1.1523 1.0000 0.0000 0.0000 -0.0570 5.3078 0.0000 0.0000 + 1 3 231.8918 0.0000 0.0000 -0.7398 0.0000 1.0000 6.0000 0.4224 + 9.1469 1.0000 0.0000 1.0000 -0.0491 5.7202 0.0000 0.0000 + 1 4 177.4103 0.0000 0.0000 -0.4601 -0.3000 1.0000 25.0000 0.4971 + 9.2806 0.0000 0.0000 1.0000 -0.0722 5.1245 1.0000 0.0000 + 3 4 143.9715 94.2037 0.0000 0.2868 -0.2500 1.0000 25.0000 0.1083 + 0.5585 -0.2935 10.2737 1.0000 -0.1650 6.5248 1.0000 0.0000 + 4 4 109.1015 0.0000 0.0000 1.0000 -0.2500 1.0000 25.0000 0.1000 + 0.8313 -0.2000 15.0000 1.0000 -0.0691 5.0065 1.0000 0.0000 + 2 4 235.2369 114.6973 0.0000 -0.9000 -0.2500 1.0000 25.0000 0.5534 + 0.5237 -0.2746 13.4037 1.0000 -0.0898 6.0651 1.0000 0.0000 + 6 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2 + 1 2 0.0422 1.8000 10.3041 0.8950 -1.0000 -1.0000 + 1 3 0.0367 1.6470 10.5106 0.9496 -1.0000 -1.0000 + 2 3 0.1102 1.9459 10.1207 1.2076 1.0927 1.0039 + 1 4 0.0526 1.5010 11.2019 1.1648 -1.0000 -1.0000 + 3 4 0.0564 1.7000 10.7561 1.4037 1.2073 -1.0000 + 2 4 0.0960 2.1711 10.3073 1.3579 1.2435 -1.0000 +40 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2;val(bo) + 1 1 1 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400 + 2 2 2 90.0000 16.3789 2.2172 -10.0000 0.4537 0.0000 1.3765 + 2 2 3 81.8855 14.7823 5.2059 0.0000 0.4537 0.0000 1.0783 + 3 2 3 74.9511 45.0000 1.7305 0.0000 0.4537 0.0000 1.0783 + 1 2 2 70.9309 45.0568 7.5000 0.0000 2.0000 0.0000 1.0500 + 1 2 3 77.8084 44.9886 1.4470 0.0000 0.2904 0.0000 1.0500 + 1 2 1 79.2872 14.5680 2.0061 0.0000 0.5136 0.0000 1.3652 + 2 3 2 80.6417 45.0000 1.1167 -30.2047 1.7772 0.0000 1.0500 + 2 3 3 76.8384 45.0000 1.1304 -0.9193 1.7772 0.0000 1.0500 + 3 3 3 73.9146 20.6158 3.9104 0.0000 1.7772 0.0000 1.0500 + 1 3 2 84.8524 44.1822 1.7374 0.0000 0.0780 0.0000 1.0369 + 1 3 3 72.7618 24.2550 2.3034 0.0000 0.1000 0.0000 1.0400 + 1 3 1 85.5836 27.9831 4.0538 0.0000 0.7544 0.0000 1.2487 + 2 1 2 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 + 2 1 3 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 + 3 1 3 0.0000 5.0000 2.0000 0.0000 0.0000 0.0000 1.0400 + 1 1 2 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 + 1 1 3 0.0000 10.0019 1.0000 0.0000 0.0000 0.0000 1.0400 + 1 3 4 55.0000 14.9131 0.5290 0.0000 0.1000 0.0000 1.0400 + 1 4 1 62.5987 14.6089 2.3811 0.0000 3.0000 0.0000 3.0000 + 1 4 3 55.0000 2.5000 0.1000 0.0000 0.1000 0.0000 2.2627 + 1 4 4 55.0000 32.2012 4.7029 0.0000 3.0000 0.0000 1.0400 + 3 4 3 72.3075 38.0571 4.2562 0.0000 1.1083 0.0000 1.3861 + 4 3 4 50.0000 30.8700 0.8444 0.0000 3.0000 0.0000 1.0576 + 3 1 4 0.0000 9.6980 1.0000 0.0000 1.0000 0.0000 1.0400 + 1 1 4 0.0000 5.0019 1.0000 0.0000 0.0000 0.0000 1.5000 + 1 2 4 72.5977 9.2973 0.7810 0.0000 2.0787 0.0000 3.0000 + 1 4 2 65.0000 23.9782 6.0000 0.0000 3.0000 0.0000 1.6585 + 2 4 2 50.0000 25.3190 6.0000 0.0000 3.0000 35.0000 3.0000 + 4 2 4 60.2683 34.0172 6.0000 0.0000 3.0000 0.0000 1.0400 + 2 1 4 0.0000 2.5000 0.1000 0.0000 1.6740 0.0000 2.8604 + 2 4 3 67.1161 39.5652 6.0000 0.0000 3.0000 0.0000 1.6555 + 2 2 4 90.0000 50.0000 1.5928 0.0000 1.4924 0.0000 1.0400 + 2 3 4 70.0000 30.0000 2.0000 0.0000 1.0000 0.0000 1.2500 + 3 2 4 70.0000 30.0000 2.0000 0.0000 1.0000 0.0000 1.2500 + 4 1 4 0.0000 5.0000 1.0000 0.0000 1.0000 0.0000 1.0400 + 3 4 4 50.0000 40.0000 6.0000 0.0000 3.0000 0.0000 1.0400 + 3 3 4 70.0000 40.0000 4.0000 0.0000 1.0000 0.0000 1.2500 + 4 4 4 70.0000 35.0000 3.0000 0.0000 1.5000 0.0000 1.0100 + 2 4 4 70.0000 20.0000 4.0000 0.0000 1.0000 0.0000 1.2500 + 10 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n + 0 1 1 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 0 1 2 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000 + 0 2 2 0 0.0002 150.0000 0.3000 -5.0000 0.0000 0.0000 0.0000 + 0 1 3 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000 + 0 2 3 0 1.3934 72.0073 -0.2804 -9.0000 -2.0000 0.0000 0.0000 + 0 3 3 0 -2.0000 24.4048 -0.1617 -3.3327 -2.0000 0.0000 0.0000 + 0 3 4 0 -2.0000 19.3351 0.3228 -5.4735 0.0000 0.0000 0.0000 + 0 4 4 0 0.2500 50.0000 0.3000 -7.5000 0.0000 0.0000 0.0000 + 0 2 4 0 -1.9522 50.0000 -0.5000 -2.5000 0.0000 0.0000 0.0000 + 4 2 2 4 2.0000 75.0000 0.3000 -5.0000 0.0000 0.0000 0.0000 + 4 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1 + 2 1 2 2.0347 -2.5000 3.0000 15.0000 + 2 1 3 2.0000 -2.5000 3.0000 15.0000 + 3 1 2 2.0000 -2.5000 3.0000 15.0000 + 3 1 3 2.0000 -2.5002 3.0000 15.0000 diff --git a/examples/reax/AB/in.AB b/examples/reax/AB/in.AB new file mode 100644 index 0000000000..5f19b30b6c --- /dev/null +++ b/examples/reax/AB/in.AB @@ -0,0 +1,23 @@ +# REAX potential for Nitroamines system +# ..... + +units real + +atom_style charge +read_data data.AB + +pair_style reax/c lmp_control +pair_coeff * * ffield.reax.AB H B N + +neighbor 2 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq +fix 3 all temp/berendsen 500.0 500.0 100.0 + +timestep 0.25 + +#dump 1 all atom 30 dump.reax.ab + +run 3000 diff --git a/examples/reax/AB/lmp_control b/examples/reax/AB/lmp_control new file mode 100644 index 0000000000..c5d98968a5 --- /dev/null +++ b/examples/reax/AB/lmp_control @@ -0,0 +1,17 @@ +simulation_name AB_example ! output files will carry this name + their specific ext + +tabulate_long_range 10000 ! denotes the granularity of long range tabulation, 0 means no tabulation +energy_update_freq 1 + +nbrhood_cutoff 4.5 ! near neighbors cutoff for bond calculations in A +hbond_cutoff 6.0 ! cutoff distance for hydrogen bond interactions +bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs +thb_cutoff 0.001 ! cutoff value for three body interactions + +write_freq 1 ! write trajectory after so many steps +traj_title AB ! (no white spaces) +atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file +atom_forces 1 ! 0: basic atom format, 1: print force on each atom in the trajectory file +atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file +bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file +angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file diff --git a/examples/reax/AB/param.qeq b/examples/reax/AB/param.qeq new file mode 100644 index 0000000000..187c4b64aa --- /dev/null +++ b/examples/reax/AB/param.qeq @@ -0,0 +1,3 @@ +1 6.5362 14.0654 0.7492 +2 6.8775 13.4040 0.9088 +3 8.1308 14.0000 1.0000 diff --git a/examples/reax/AuO/README b/examples/reax/AuO/README new file mode 100644 index 0000000000..dba60b73f7 --- /dev/null +++ b/examples/reax/AuO/README @@ -0,0 +1,18 @@ +Disclaimer: Using these force fields for systems they +have not been explicitly trained against may produce +unrealistic results. Please see the README file in +each subdirectory for more detailed information. + +Au/O + + The follow information is reproduced from + "Keith, J. A.; Fantauzzi, D.; Jacob, T.; + van Duin, A. C. T. Phys Rev B 2010, 81, 235404" + + - The force field optimization involved parameterization + of the fcc, bcc, ideal-hcp, sc, diamond, and a15 bulk phases of Au. + For these phases the ReaxFF force field gives good + agreement for the binding energy, volume of minimum + energy, and curvature of the binding well around the + minimum compared to the QM calculations used + for parameterization. diff --git a/examples/reax/AuO/data.AuO b/examples/reax/AuO/data.AuO new file mode 100644 index 0000000000..0a8127df0d --- /dev/null +++ b/examples/reax/AuO/data.AuO @@ -0,0 +1,976 @@ +# AuO example + +960 atoms +2 atom types + +0 26.15618 xlo xhi +0 21.54252 ylo yhi +0 24.00246 zlo zhi + +Masses + +1 15.9994 +2 196.9665 + +Atoms + + 1 2 0.0 0.77942 3.90147 0.45327 + 2 2 0.0 0.77942 3.90147 4.45368 + 3 2 0.0 0.77942 3.90147 8.45409 + 4 2 0.0 0.77942 3.90147 12.45450 + 5 2 0.0 0.77942 3.90147 16.45491 + 6 2 0.0 0.77942 3.90147 20.45532 + 7 2 0.0 0.77942 14.67273 0.45327 + 8 2 0.0 0.77942 14.67273 4.45368 + 9 2 0.0 0.77942 14.67273 8.45409 + 10 2 0.0 0.77942 14.67273 12.45450 + 11 2 0.0 0.77942 14.67273 16.45491 + 12 2 0.0 0.77942 14.67273 20.45532 + 13 2 0.0 13.85751 3.90147 0.45327 + 14 2 0.0 13.85751 3.90147 4.45368 + 15 2 0.0 13.85751 3.90147 8.45409 + 16 2 0.0 13.85751 3.90147 12.45450 + 17 2 0.0 13.85751 3.90147 16.45491 + 18 2 0.0 13.85751 3.90147 20.45532 + 19 2 0.0 13.85751 14.67273 0.45327 + 20 2 0.0 13.85751 14.67273 4.45368 + 21 2 0.0 13.85751 14.67273 8.45409 + 22 2 0.0 13.85751 14.67273 12.45450 + 23 2 0.0 13.85751 14.67273 16.45491 + 24 2 0.0 13.85751 14.67273 20.45532 + 25 2 0.0 5.87820 1.58345 0.45499 + 26 2 0.0 5.87820 1.58345 4.45540 + 27 2 0.0 5.87820 1.58345 8.45581 + 28 2 0.0 5.87820 1.58345 12.45622 + 29 2 0.0 5.87820 1.58345 16.45663 + 30 2 0.0 5.87820 1.58345 20.45704 + 31 2 0.0 5.87820 12.35471 0.45499 + 32 2 0.0 5.87820 12.35471 4.45540 + 33 2 0.0 5.87820 12.35471 8.45581 + 34 2 0.0 5.87820 12.35471 12.45622 + 35 2 0.0 5.87820 12.35471 16.45663 + 36 2 0.0 5.87820 12.35471 20.45704 + 37 2 0.0 18.95629 1.58345 0.45499 + 38 2 0.0 18.95629 1.58345 4.45540 + 39 2 0.0 18.95629 1.58345 8.45581 + 40 2 0.0 18.95629 1.58345 12.45622 + 41 2 0.0 18.95629 1.58345 16.45663 + 42 2 0.0 18.95629 1.58345 20.45704 + 43 2 0.0 18.95629 12.35471 0.45499 + 44 2 0.0 18.95629 12.35471 4.45540 + 45 2 0.0 18.95629 12.35471 8.45581 + 46 2 0.0 18.95629 12.35471 12.45622 + 47 2 0.0 18.95629 12.35471 16.45663 + 48 2 0.0 18.95629 12.35471 20.45704 + 49 2 0.0 7.31156 9.28890 0.45901 + 50 2 0.0 7.31156 9.28890 4.45942 + 51 2 0.0 7.31156 9.28890 8.45983 + 52 2 0.0 7.31156 9.28890 12.46024 + 53 2 0.0 7.31156 9.28890 16.46065 + 54 2 0.0 7.31156 9.28890 20.46106 + 55 2 0.0 7.31156 20.06016 0.45901 + 56 2 0.0 7.31156 20.06016 4.45942 + 57 2 0.0 7.31156 20.06016 8.45983 + 58 2 0.0 7.31156 20.06016 12.46024 + 59 2 0.0 7.31156 20.06016 16.46065 + 60 2 0.0 7.31156 20.06016 20.46106 + 61 2 0.0 20.38965 9.28890 0.45901 + 62 2 0.0 20.38965 9.28890 4.45942 + 63 2 0.0 20.38965 9.28890 8.45983 + 64 2 0.0 20.38965 9.28890 12.46024 + 65 2 0.0 20.38965 9.28890 16.46065 + 66 2 0.0 20.38965 9.28890 20.46106 + 67 2 0.0 20.38965 20.06016 0.45901 + 68 2 0.0 20.38965 20.06016 4.45942 + 69 2 0.0 20.38965 20.06016 8.45983 + 70 2 0.0 20.38965 20.06016 12.46024 + 71 2 0.0 20.38965 20.06016 16.46065 + 72 2 0.0 20.38965 20.06016 20.46106 + 73 2 0.0 12.41979 6.96450 0.45374 + 74 2 0.0 12.41979 6.96450 4.45415 + 75 2 0.0 12.41979 6.96450 8.45456 + 76 2 0.0 12.41979 6.96450 12.45497 + 77 2 0.0 12.41979 6.96450 16.45538 + 78 2 0.0 12.41979 6.96450 20.45579 + 79 2 0.0 12.41979 17.73576 0.45374 + 80 2 0.0 12.41979 17.73576 4.45415 + 81 2 0.0 12.41979 17.73576 8.45456 + 82 2 0.0 12.41979 17.73576 12.45497 + 83 2 0.0 12.41979 17.73576 16.45538 + 84 2 0.0 12.41979 17.73576 20.45579 + 85 2 0.0 25.49788 6.96450 0.45374 + 86 2 0.0 25.49788 6.96450 4.45415 + 87 2 0.0 25.49788 6.96450 8.45456 + 88 2 0.0 25.49788 6.96450 12.45497 + 89 2 0.0 25.49788 6.96450 16.45538 + 90 2 0.0 25.49788 6.96450 20.45579 + 91 2 0.0 25.49788 17.73576 0.45374 + 92 2 0.0 25.49788 17.73576 4.45415 + 93 2 0.0 25.49788 17.73576 8.45456 + 94 2 0.0 25.49788 17.73576 12.45497 + 95 2 0.0 25.49788 17.73576 16.45538 + 96 2 0.0 25.49788 17.73576 20.45579 + 97 2 0.0 2.60605 6.59314 1.46285 + 98 2 0.0 2.60605 6.59314 5.46326 + 99 2 0.0 2.60605 6.59314 9.46367 + 100 2 0.0 2.60605 6.59314 13.46408 + 101 2 0.0 2.60605 6.59314 17.46449 + 102 2 0.0 2.60605 6.59314 21.46490 + 103 2 0.0 2.60605 17.36440 1.46285 + 104 2 0.0 2.60605 17.36440 5.46326 + 105 2 0.0 2.60605 17.36440 9.46367 + 106 2 0.0 2.60605 17.36440 13.46408 + 107 2 0.0 2.60605 17.36440 17.46449 + 108 2 0.0 2.60605 17.36440 21.46490 + 109 2 0.0 15.68414 6.59314 1.46285 + 110 2 0.0 15.68414 6.59314 5.46326 + 111 2 0.0 15.68414 6.59314 9.46367 + 112 2 0.0 15.68414 6.59314 13.46408 + 113 2 0.0 15.68414 6.59314 17.46449 + 114 2 0.0 15.68414 6.59314 21.46490 + 115 2 0.0 15.68414 17.36440 1.46285 + 116 2 0.0 15.68414 17.36440 5.46326 + 117 2 0.0 15.68414 17.36440 9.46367 + 118 2 0.0 15.68414 17.36440 13.46408 + 119 2 0.0 15.68414 17.36440 17.46449 + 120 2 0.0 15.68414 17.36440 21.46490 + 121 2 0.0 4.04063 9.65127 1.45129 + 122 2 0.0 4.04063 9.65127 5.45170 + 123 2 0.0 4.04063 9.65127 9.45211 + 124 2 0.0 4.04063 9.65127 13.45252 + 125 2 0.0 4.04063 9.65127 17.45293 + 126 2 0.0 4.04063 9.65127 21.45334 + 127 2 0.0 4.04063 20.42253 1.45129 + 128 2 0.0 4.04063 20.42253 5.45170 + 129 2 0.0 4.04063 20.42253 9.45211 + 130 2 0.0 4.04063 20.42253 13.45252 + 131 2 0.0 4.04063 20.42253 17.45293 + 132 2 0.0 4.04063 20.42253 21.45334 + 133 2 0.0 17.11872 9.65127 1.45129 + 134 2 0.0 17.11872 9.65127 5.45170 + 135 2 0.0 17.11872 9.65127 9.45211 + 136 2 0.0 17.11872 9.65127 13.45252 + 137 2 0.0 17.11872 9.65127 17.45293 + 138 2 0.0 17.11872 9.65127 21.45334 + 139 2 0.0 17.11872 20.42253 1.45129 + 140 2 0.0 17.11872 20.42253 5.45170 + 141 2 0.0 17.11872 20.42253 9.45211 + 142 2 0.0 17.11872 20.42253 13.45252 + 143 2 0.0 17.11872 20.42253 17.45293 + 144 2 0.0 17.11872 20.42253 21.45334 + 145 2 0.0 9.15245 1.21648 1.46125 + 146 2 0.0 9.15245 1.21648 5.46166 + 147 2 0.0 9.15245 1.21648 9.46207 + 148 2 0.0 9.15245 1.21648 13.46248 + 149 2 0.0 9.15245 1.21648 17.46289 + 150 2 0.0 9.15245 1.21648 21.46330 + 151 2 0.0 9.15245 11.98774 1.46125 + 152 2 0.0 9.15245 11.98774 5.46166 + 153 2 0.0 9.15245 11.98774 9.46207 + 154 2 0.0 9.15245 11.98774 13.46248 + 155 2 0.0 9.15245 11.98774 17.46289 + 156 2 0.0 9.15245 11.98774 21.46330 + 157 2 0.0 22.23054 1.21648 1.46125 + 158 2 0.0 22.23054 1.21648 5.46166 + 159 2 0.0 22.23054 1.21648 9.46207 + 160 2 0.0 22.23054 1.21648 13.46248 + 161 2 0.0 22.23054 1.21648 17.46289 + 162 2 0.0 22.23054 1.21648 21.46330 + 163 2 0.0 22.23054 11.98774 1.46125 + 164 2 0.0 22.23054 11.98774 5.46166 + 165 2 0.0 22.23054 11.98774 9.46207 + 166 2 0.0 22.23054 11.98774 13.46248 + 167 2 0.0 22.23054 11.98774 17.46289 + 168 2 0.0 22.23054 11.98774 21.46330 + 169 2 0.0 10.59067 4.27600 1.45909 + 170 2 0.0 10.59067 4.27600 5.45950 + 171 2 0.0 10.59067 4.27600 9.45991 + 172 2 0.0 10.59067 4.27600 13.46032 + 173 2 0.0 10.59067 4.27600 17.46073 + 174 2 0.0 10.59067 4.27600 21.46114 + 175 2 0.0 10.59067 15.04726 1.45909 + 176 2 0.0 10.59067 15.04726 5.45950 + 177 2 0.0 10.59067 15.04726 9.45991 + 178 2 0.0 10.59067 15.04726 13.46032 + 179 2 0.0 10.59067 15.04726 17.46073 + 180 2 0.0 10.59067 15.04726 21.46114 + 181 2 0.0 23.66876 4.27600 1.45909 + 182 2 0.0 23.66876 4.27600 5.45950 + 183 2 0.0 23.66876 4.27600 9.45991 + 184 2 0.0 23.66876 4.27600 13.46032 + 185 2 0.0 23.66876 4.27600 17.46073 + 186 2 0.0 23.66876 4.27600 21.46114 + 187 2 0.0 23.66876 15.04726 1.45909 + 188 2 0.0 23.66876 15.04726 5.45950 + 189 2 0.0 23.66876 15.04726 9.45991 + 190 2 0.0 23.66876 15.04726 13.46032 + 191 2 0.0 23.66876 15.04726 17.46073 + 192 2 0.0 23.66876 15.04726 21.46114 + 193 2 0.0 0.77139 9.29276 2.45924 + 194 2 0.0 0.77139 9.29276 6.45965 + 195 2 0.0 0.77139 9.29276 10.46006 + 196 2 0.0 0.77139 9.29276 14.46047 + 197 2 0.0 0.77139 9.29276 18.46088 + 198 2 0.0 0.77139 9.29276 22.46129 + 199 2 0.0 0.77139 20.06402 2.45924 + 200 2 0.0 0.77139 20.06402 6.45965 + 201 2 0.0 0.77139 20.06402 10.46006 + 202 2 0.0 0.77139 20.06402 14.46047 + 203 2 0.0 0.77139 20.06402 18.46088 + 204 2 0.0 0.77139 20.06402 22.46129 + 205 2 0.0 13.84948 9.29276 2.45924 + 206 2 0.0 13.84948 9.29276 6.45965 + 207 2 0.0 13.84948 9.29276 10.46006 + 208 2 0.0 13.84948 9.29276 14.46047 + 209 2 0.0 13.84948 9.29276 18.46088 + 210 2 0.0 13.84948 9.29276 22.46129 + 211 2 0.0 13.84948 20.06402 2.45924 + 212 2 0.0 13.84948 20.06402 6.45965 + 213 2 0.0 13.84948 20.06402 10.46006 + 214 2 0.0 13.84948 20.06402 14.46047 + 215 2 0.0 13.84948 20.06402 18.46088 + 216 2 0.0 13.84948 20.06402 22.46129 + 217 2 0.0 5.88406 6.96241 2.45124 + 218 2 0.0 5.88406 6.96241 6.45165 + 219 2 0.0 5.88406 6.96241 10.45206 + 220 2 0.0 5.88406 6.96241 14.45247 + 221 2 0.0 5.88406 6.96241 18.45288 + 222 2 0.0 5.88406 6.96241 22.45329 + 223 2 0.0 5.88406 17.73367 2.45124 + 224 2 0.0 5.88406 17.73367 6.45165 + 225 2 0.0 5.88406 17.73367 10.45206 + 226 2 0.0 5.88406 17.73367 14.45247 + 227 2 0.0 5.88406 17.73367 18.45288 + 228 2 0.0 5.88406 17.73367 22.45329 + 229 2 0.0 18.96215 6.96241 2.45124 + 230 2 0.0 18.96215 6.96241 6.45165 + 231 2 0.0 18.96215 6.96241 10.45206 + 232 2 0.0 18.96215 6.96241 14.45247 + 233 2 0.0 18.96215 6.96241 18.45288 + 234 2 0.0 18.96215 6.96241 22.45329 + 235 2 0.0 18.96215 17.73367 2.45124 + 236 2 0.0 18.96215 17.73367 6.45165 + 237 2 0.0 18.96215 17.73367 10.45206 + 238 2 0.0 18.96215 17.73367 14.45247 + 239 2 0.0 18.96215 17.73367 18.45288 + 240 2 0.0 18.96215 17.73367 22.45329 + 241 2 0.0 7.31681 3.89957 2.45495 + 242 2 0.0 7.31681 3.89957 6.45536 + 243 2 0.0 7.31681 3.89957 10.45577 + 244 2 0.0 7.31681 3.89957 14.45618 + 245 2 0.0 7.31681 3.89957 18.45659 + 246 2 0.0 7.31681 3.89957 22.45700 + 247 2 0.0 7.31681 14.67083 2.45495 + 248 2 0.0 7.31681 14.67083 6.45536 + 249 2 0.0 7.31681 14.67083 10.45577 + 250 2 0.0 7.31681 14.67083 14.45618 + 251 2 0.0 7.31681 14.67083 18.45659 + 252 2 0.0 7.31681 14.67083 22.45700 + 253 2 0.0 20.39490 3.89957 2.45495 + 254 2 0.0 20.39490 3.89957 6.45536 + 255 2 0.0 20.39490 3.89957 10.45577 + 256 2 0.0 20.39490 3.89957 14.45618 + 257 2 0.0 20.39490 3.89957 18.45659 + 258 2 0.0 20.39490 3.89957 22.45700 + 259 2 0.0 20.39490 14.67083 2.45495 + 260 2 0.0 20.39490 14.67083 6.45536 + 261 2 0.0 20.39490 14.67083 10.45577 + 262 2 0.0 20.39490 14.67083 14.45618 + 263 2 0.0 20.39490 14.67083 18.45659 + 264 2 0.0 20.39490 14.67083 22.45700 + 265 2 0.0 12.41545 1.58199 2.45788 + 266 2 0.0 12.41545 1.58199 6.45829 + 267 2 0.0 12.41545 1.58199 10.45870 + 268 2 0.0 12.41545 1.58199 14.45911 + 269 2 0.0 12.41545 1.58199 18.45952 + 270 2 0.0 12.41545 1.58199 22.45993 + 271 2 0.0 12.41545 12.35325 2.45788 + 272 2 0.0 12.41545 12.35325 6.45829 + 273 2 0.0 12.41545 12.35325 10.45870 + 274 2 0.0 12.41545 12.35325 14.45911 + 275 2 0.0 12.41545 12.35325 18.45952 + 276 2 0.0 12.41545 12.35325 22.45993 + 277 2 0.0 25.49354 1.58199 2.45788 + 278 2 0.0 25.49354 1.58199 6.45829 + 279 2 0.0 25.49354 1.58199 10.45870 + 280 2 0.0 25.49354 1.58199 14.45911 + 281 2 0.0 25.49354 1.58199 18.45952 + 282 2 0.0 25.49354 1.58199 22.45993 + 283 2 0.0 25.49354 12.35325 2.45788 + 284 2 0.0 25.49354 12.35325 6.45829 + 285 2 0.0 25.49354 12.35325 10.45870 + 286 2 0.0 25.49354 12.35325 14.45911 + 287 2 0.0 25.49354 12.35325 18.45952 + 288 2 0.0 25.49354 12.35325 22.45993 + 289 2 0.0 2.61333 1.21002 3.45056 + 290 2 0.0 2.61333 1.21002 7.45097 + 291 2 0.0 2.61333 1.21002 11.45138 + 292 2 0.0 2.61333 1.21002 15.45179 + 293 2 0.0 2.61333 1.21002 19.45220 + 294 2 0.0 2.61333 1.21002 23.45261 + 295 2 0.0 2.61333 11.98128 3.45056 + 296 2 0.0 2.61333 11.98128 7.45097 + 297 2 0.0 2.61333 11.98128 11.45138 + 298 2 0.0 2.61333 11.98128 15.45179 + 299 2 0.0 2.61333 11.98128 19.45220 + 300 2 0.0 2.61333 11.98128 23.45261 + 301 2 0.0 15.69142 1.21002 3.45056 + 302 2 0.0 15.69142 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5.02200 18.27068 + 726 1 0.0 8.94042 5.02200 22.27109 + 727 1 0.0 8.94042 15.79326 2.26904 + 728 1 0.0 8.94042 15.79326 6.26945 + 729 1 0.0 8.94042 15.79326 10.26986 + 730 1 0.0 8.94042 15.79326 14.27027 + 731 1 0.0 8.94042 15.79326 18.27068 + 732 1 0.0 8.94042 15.79326 22.27109 + 733 1 0.0 22.01851 5.02200 2.26904 + 734 1 0.0 22.01851 5.02200 6.26945 + 735 1 0.0 22.01851 5.02200 10.26986 + 736 1 0.0 22.01851 5.02200 14.27027 + 737 1 0.0 22.01851 5.02200 18.27068 + 738 1 0.0 22.01851 5.02200 22.27109 + 739 1 0.0 22.01851 15.79326 2.26904 + 740 1 0.0 22.01851 15.79326 6.26945 + 741 1 0.0 22.01851 15.79326 10.26986 + 742 1 0.0 22.01851 15.79326 14.27027 + 743 1 0.0 22.01851 15.79326 18.27068 + 744 1 0.0 22.01851 15.79326 22.27109 + 745 1 0.0 10.79544 0.45724 2.27723 + 746 1 0.0 10.79544 0.45724 6.27764 + 747 1 0.0 10.79544 0.45724 10.27805 + 748 1 0.0 10.79544 0.45724 14.27846 + 749 1 0.0 10.79544 0.45724 18.27887 + 750 1 0.0 10.79544 0.45724 22.27928 + 751 1 0.0 10.79544 11.22850 2.27723 + 752 1 0.0 10.79544 11.22850 6.27764 + 753 1 0.0 10.79544 11.22850 10.27805 + 754 1 0.0 10.79544 11.22850 14.27846 + 755 1 0.0 10.79544 11.22850 18.27887 + 756 1 0.0 10.79544 11.22850 22.27928 + 757 1 0.0 23.87353 0.45724 2.27723 + 758 1 0.0 23.87353 0.45724 6.27764 + 759 1 0.0 23.87353 0.45724 10.27805 + 760 1 0.0 23.87353 0.45724 14.27846 + 761 1 0.0 23.87353 0.45724 18.27887 + 762 1 0.0 23.87353 0.45724 22.27928 + 763 1 0.0 23.87353 11.22850 2.27723 + 764 1 0.0 23.87353 11.22850 6.27764 + 765 1 0.0 23.87353 11.22850 10.27805 + 766 1 0.0 23.87353 11.22850 14.27846 + 767 1 0.0 23.87353 11.22850 18.27887 + 768 1 0.0 23.87353 11.22850 22.27928 + 769 1 0.0 0.06644 5.43459 1.19801 + 770 1 0.0 0.06644 5.43459 5.19842 + 771 1 0.0 0.06644 5.43459 9.19883 + 772 1 0.0 0.06644 5.43459 13.19924 + 773 1 0.0 0.06644 5.43459 17.19965 + 774 1 0.0 0.06644 5.43459 21.20006 + 775 1 0.0 0.06644 16.20585 1.19801 + 776 1 0.0 0.06644 16.20585 5.19842 + 777 1 0.0 0.06644 16.20585 9.19883 + 778 1 0.0 0.06644 16.20585 13.19924 + 779 1 0.0 0.06644 16.20585 17.19965 + 780 1 0.0 0.06644 16.20585 21.20006 + 781 1 0.0 13.14453 5.43459 1.19801 + 782 1 0.0 13.14453 5.43459 5.19842 + 783 1 0.0 13.14453 5.43459 9.19883 + 784 1 0.0 13.14453 5.43459 13.19924 + 785 1 0.0 13.14453 5.43459 17.19965 + 786 1 0.0 13.14453 5.43459 21.20006 + 787 1 0.0 13.14453 16.20585 1.19801 + 788 1 0.0 13.14453 16.20585 5.19842 + 789 1 0.0 13.14453 16.20585 9.19883 + 790 1 0.0 13.14453 16.20585 13.19924 + 791 1 0.0 13.14453 16.20585 17.19965 + 792 1 0.0 13.14453 16.20585 21.20006 + 793 1 0.0 6.60188 0.05264 1.20046 + 794 1 0.0 6.60188 0.05264 5.20087 + 795 1 0.0 6.60188 0.05264 9.20128 + 796 1 0.0 6.60188 0.05264 13.20169 + 797 1 0.0 6.60188 0.05264 17.20210 + 798 1 0.0 6.60188 0.05264 21.20251 + 799 1 0.0 6.60188 10.82390 1.20046 + 800 1 0.0 6.60188 10.82390 5.20087 + 801 1 0.0 6.60188 10.82390 9.20128 + 802 1 0.0 6.60188 10.82390 13.20169 + 803 1 0.0 6.60188 10.82390 17.20210 + 804 1 0.0 6.60188 10.82390 21.20251 + 805 1 0.0 19.67997 0.05264 1.20046 + 806 1 0.0 19.67997 0.05264 5.20087 + 807 1 0.0 19.67997 0.05264 9.20128 + 808 1 0.0 19.67997 0.05264 13.20169 + 809 1 0.0 19.67997 0.05264 17.20210 + 810 1 0.0 19.67997 0.05264 21.20251 + 811 1 0.0 19.67997 10.82390 1.20046 + 812 1 0.0 19.67997 10.82390 5.20087 + 813 1 0.0 19.67997 10.82390 9.20128 + 814 1 0.0 19.67997 10.82390 13.20169 + 815 1 0.0 19.67997 10.82390 17.20210 + 816 1 0.0 19.67997 10.82390 21.20251 + 817 1 0.0 0.98472 7.71628 1.27026 + 818 1 0.0 0.98472 7.71628 5.27067 + 819 1 0.0 0.98472 7.71628 9.27108 + 820 1 0.0 0.98472 7.71628 13.27149 + 821 1 0.0 0.98472 7.71628 17.27190 + 822 1 0.0 0.98472 7.71628 21.27231 + 823 1 0.0 0.98472 18.48754 1.27026 + 824 1 0.0 0.98472 18.48754 5.27067 + 825 1 0.0 0.98472 18.48754 9.27108 + 826 1 0.0 0.98472 18.48754 13.27149 + 827 1 0.0 0.98472 18.48754 17.27190 + 828 1 0.0 0.98472 18.48754 21.27231 + 829 1 0.0 14.06281 7.71628 1.27026 + 830 1 0.0 14.06281 7.71628 5.27067 + 831 1 0.0 14.06281 7.71628 9.27108 + 832 1 0.0 14.06281 7.71628 13.27149 + 833 1 0.0 14.06281 7.71628 17.27190 + 834 1 0.0 14.06281 7.71628 21.27231 + 835 1 0.0 14.06281 18.48754 1.27026 + 836 1 0.0 14.06281 18.48754 5.27067 + 837 1 0.0 14.06281 18.48754 9.27108 + 838 1 0.0 14.06281 18.48754 13.27149 + 839 1 0.0 14.06281 18.48754 17.27190 + 840 1 0.0 14.06281 18.48754 21.27231 + 841 1 0.0 5.66650 8.53894 1.27109 + 842 1 0.0 5.66650 8.53894 5.27150 + 843 1 0.0 5.66650 8.53894 9.27191 + 844 1 0.0 5.66650 8.53894 13.27232 + 845 1 0.0 5.66650 8.53894 17.27273 + 846 1 0.0 5.66650 8.53894 21.27314 + 847 1 0.0 5.66650 19.31020 1.27109 + 848 1 0.0 5.66650 19.31020 5.27150 + 849 1 0.0 5.66650 19.31020 9.27191 + 850 1 0.0 5.66650 19.31020 13.27232 + 851 1 0.0 5.66650 19.31020 17.27273 + 852 1 0.0 5.66650 19.31020 21.27314 + 853 1 0.0 18.74459 8.53894 1.27109 + 854 1 0.0 18.74459 8.53894 5.27150 + 855 1 0.0 18.74459 8.53894 9.27191 + 856 1 0.0 18.74459 8.53894 13.27232 + 857 1 0.0 18.74459 8.53894 17.27273 + 858 1 0.0 18.74459 8.53894 21.27314 + 859 1 0.0 18.74459 19.31020 1.27109 + 860 1 0.0 18.74459 19.31020 5.27150 + 861 1 0.0 18.74459 19.31020 9.27191 + 862 1 0.0 18.74459 19.31020 13.27232 + 863 1 0.0 18.74459 19.31020 17.27273 + 864 1 0.0 18.74459 19.31020 21.27314 + 865 1 0.0 7.52237 2.33510 1.26902 + 866 1 0.0 7.52237 2.33510 5.26943 + 867 1 0.0 7.52237 2.33510 9.26984 + 868 1 0.0 7.52237 2.33510 13.27025 + 869 1 0.0 7.52237 2.33510 17.27066 + 870 1 0.0 7.52237 2.33510 21.27107 + 871 1 0.0 7.52237 13.10636 1.26902 + 872 1 0.0 7.52237 13.10636 5.26943 + 873 1 0.0 7.52237 13.10636 9.26984 + 874 1 0.0 7.52237 13.10636 13.27025 + 875 1 0.0 7.52237 13.10636 17.27066 + 876 1 0.0 7.52237 13.10636 21.27107 + 877 1 0.0 20.60046 2.33510 1.26902 + 878 1 0.0 20.60046 2.33510 5.26943 + 879 1 0.0 20.60046 2.33510 9.26984 + 880 1 0.0 20.60046 2.33510 13.27025 + 881 1 0.0 20.60046 2.33510 17.27066 + 882 1 0.0 20.60046 2.33510 21.27107 + 883 1 0.0 20.60046 13.10636 1.26902 + 884 1 0.0 20.60046 13.10636 5.26943 + 885 1 0.0 20.60046 13.10636 9.26984 + 886 1 0.0 20.60046 13.10636 13.27025 + 887 1 0.0 20.60046 13.10636 17.27066 + 888 1 0.0 20.60046 13.10636 21.27107 + 889 1 0.0 12.21004 3.15098 1.26262 + 890 1 0.0 12.21004 3.15098 5.26303 + 891 1 0.0 12.21004 3.15098 9.26344 + 892 1 0.0 12.21004 3.15098 13.26385 + 893 1 0.0 12.21004 3.15098 17.26426 + 894 1 0.0 12.21004 3.15098 21.26467 + 895 1 0.0 12.21004 13.92224 1.26262 + 896 1 0.0 12.21004 13.92224 5.26303 + 897 1 0.0 12.21004 13.92224 9.26344 + 898 1 0.0 12.21004 13.92224 13.26385 + 899 1 0.0 12.21004 13.92224 17.26426 + 900 1 0.0 12.21004 13.92224 21.26467 + 901 1 0.0 25.28813 3.15098 1.26262 + 902 1 0.0 25.28813 3.15098 5.26303 + 903 1 0.0 25.28813 3.15098 9.26344 + 904 1 0.0 25.28813 3.15098 13.26385 + 905 1 0.0 25.28813 3.15098 17.26426 + 906 1 0.0 25.28813 3.15098 21.26467 + 907 1 0.0 25.28813 13.92224 1.26262 + 908 1 0.0 25.28813 13.92224 5.26303 + 909 1 0.0 25.28813 13.92224 9.26344 + 910 1 0.0 25.28813 13.92224 13.26385 + 911 1 0.0 25.28813 13.92224 17.26426 + 912 1 0.0 25.28813 13.92224 21.26467 + 913 1 0.0 3.36604 2.72942 0.20120 + 914 1 0.0 3.36604 2.72942 4.20161 + 915 1 0.0 3.36604 2.72942 8.20202 + 916 1 0.0 3.36604 2.72942 12.20243 + 917 1 0.0 3.36604 2.72942 16.20284 + 918 1 0.0 3.36604 2.72942 20.20325 + 919 1 0.0 3.36604 13.50068 0.20120 + 920 1 0.0 3.36604 13.50068 4.20161 + 921 1 0.0 3.36604 13.50068 8.20202 + 922 1 0.0 3.36604 13.50068 12.20243 + 923 1 0.0 3.36604 13.50068 16.20284 + 924 1 0.0 3.36604 13.50068 20.20325 + 925 1 0.0 16.44413 2.72942 0.20120 + 926 1 0.0 16.44413 2.72942 4.20161 + 927 1 0.0 16.44413 2.72942 8.20202 + 928 1 0.0 16.44413 2.72942 12.20243 + 929 1 0.0 16.44413 2.72942 16.20284 + 930 1 0.0 16.44413 2.72942 20.20325 + 931 1 0.0 16.44413 13.50068 0.20120 + 932 1 0.0 16.44413 13.50068 4.20161 + 933 1 0.0 16.44413 13.50068 8.20202 + 934 1 0.0 16.44413 13.50068 12.20243 + 935 1 0.0 16.44413 13.50068 16.20284 + 936 1 0.0 16.44413 13.50068 20.20325 + 937 1 0.0 9.85430 8.13633 0.20338 + 938 1 0.0 9.85430 8.13633 4.20379 + 939 1 0.0 9.85430 8.13633 8.20420 + 940 1 0.0 9.85430 8.13633 12.20461 + 941 1 0.0 9.85430 8.13633 16.20502 + 942 1 0.0 9.85430 8.13633 20.20543 + 943 1 0.0 9.85430 18.90759 0.20338 + 944 1 0.0 9.85430 18.90759 4.20379 + 945 1 0.0 9.85430 18.90759 8.20420 + 946 1 0.0 9.85430 18.90759 12.20461 + 947 1 0.0 9.85430 18.90759 16.20502 + 948 1 0.0 9.85430 18.90759 20.20543 + 949 1 0.0 22.93239 8.13633 0.20338 + 950 1 0.0 22.93239 8.13633 4.20379 + 951 1 0.0 22.93239 8.13633 8.20420 + 952 1 0.0 22.93239 8.13633 12.20461 + 953 1 0.0 22.93239 8.13633 16.20502 + 954 1 0.0 22.93239 8.13633 20.20543 + 955 1 0.0 22.93239 18.90759 0.20338 + 956 1 0.0 22.93239 18.90759 4.20379 + 957 1 0.0 22.93239 18.90759 8.20420 + 958 1 0.0 22.93239 18.90759 12.20461 + 959 1 0.0 22.93239 18.90759 16.20502 + 960 1 0.0 22.93239 18.90759 20.20543 diff --git a/examples/reax/AuO/ffield.reax.AuO b/examples/reax/AuO/ffield.reax.AuO new file mode 100644 index 0000000000..e258b733b6 --- /dev/null +++ b/examples/reax/AuO/ffield.reax.AuO @@ -0,0 +1,105 @@ +Reactive MD-force field: Au-Au: Keith, J. A. et al. Phys Rev B 2010, 81, 235404; Joshi, K. et al., J. Mat. Chem 2010, 20, 10431-10437 + 39 ! Number of general parameters + 50.0000 !Overcoordination parameter + 9.5469 !Overcoordination parameter + 26.5405 !Valency angle conjugation parameter + 1.7224 !Triple bond stabilisation parameter + 6.8702 !Triple bond stabilisation parameter + 60.4850 !C2-correction + 1.0588 !Undercoordination parameter + 4.6000 !Triple bond stabilisation parameter + 12.1176 !Undercoordination parameter + 13.3056 !Undercoordination parameter + -60.5044 !Triple bond stabilization energy + 0.0000 !Lower Taper-radius + 10.0000 !Upper Taper-radius + 2.8793 !Not used + 33.8667 !Valency undercoordination + 6.0891 !Valency angle/lone pair parameter + 1.0563 !Valency angle + 2.0384 !Valency angle parameter + 6.1431 !Not used + 6.9290 !Double bond/angle parameter + 0.3989 !Double bond/angle parameter: overcoord + 3.9954 !Double bond/angle parameter: overcoord + -2.4837 !Not used + 5.7796 !Torsion/BO parameter + 10.0000 !Torsion overcoordination + 1.9487 !Torsion overcoordination + -1.2327 !Conjugation 0 (not used) + 2.1645 !Conjugation + 1.5591 !vdWaals shielding + 0.1000 !Cutoff for bond order (*100) + 2.1365 !Valency angle conjugation parameter + 0.6991 !Overcoordination parameter + 50.0000 !Overcoordination parameter + 1.8512 !Valency/lone pair parameter + 0.5000 !Not used + 20.0000 !Not used + 5.0000 !Molecular energy (not used) + 0.0000 !Molecular energy (not used) + 2.6962 !Valency angle conjugation parameter + 3 ! Nr of atoms; cov.r; valency;a.m;Rvdw;Evdw;gammaEEM;cov.r2;# + alfa;gammavdW;valency;Eunder;Eover;chiEEM;etaEEM;n.u. + cov r3;Elp;Heat inc.;n.u.;n.u.;n.u.;n.u. + ov/un;val1;n.u.;val3,vval4 + H 0.8930 1.0000 1.0080 1.3550 0.0930 0.8203 -0.1000 1.0000 + 8.2230 33.2894 1.0000 0.0000 121.1250 3.7248 9.6093 1.0000 + -0.1000 0.0000 61.6606 3.0408 2.4197 0.0003 1.0698 0.0000 + -19.4571 4.2733 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000 + O 1.2450 2.0000 15.9990 2.3890 0.1000 1.0898 1.0548 6.0000 + 9.7300 13.8449 4.0000 37.5000 116.0768 8.5000 8.3122 2.0000 + 0.9049 0.4056 59.0626 3.5027 0.7640 0.0021 0.9745 0.0000 + -3.5500 2.9000 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000 + Au 2.0074 1.0000 196.9665 2.1413 0.3730 0.9623 -1.0000 1.0000 + 12.1061 2.1635 1.0000 0.0000 0.0000 6.0000 5.6481 0.0000 + -1.0000 0.0000 92.5070 6.2293 5.2294 0.1542 0.8563 0.0000 + -24.8303 2.9867 1.0338 6.2998 2.5791 0.0000 0.0000 0.0000 + 6 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6 + pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr + 1 1 153.3934 0.0000 0.0000 -0.4600 0.0000 1.0000 6.0000 0.7300 + 6.2500 1.0000 0.0000 1.0000 -0.0790 6.0552 0.0000 0.0000 + 2 2 142.2858 145.0000 50.8293 0.2506 -0.1000 1.0000 29.7503 0.6051 + 0.3451 -0.1055 9.0000 1.0000 -0.1225 5.5000 1.0000 0.0000 + 1 2 160.0000 0.0000 0.0000 -0.5725 0.0000 1.0000 6.0000 0.5626 + 1.1150 1.0000 0.0000 0.0000 -0.0920 4.2790 0.0000 0.0000 + 1 3 100.1691 0.0000 0.0000 -0.2641 0.0000 1.0000 6.0000 0.1273 + 8.0163 1.0000 0.0000 1.0000 -0.1717 9.3297 0.0000 0.0000 + 2 3 120.1812 0.0000 0.0000 -0.0090 -0.2000 1.0000 16.0000 0.1884 + 0.0577 -0.2000 15.0000 1.0000 -0.1541 6.1034 1.0000 0.0000 + 3 3 142.6814 0.0000 0.0000 -0.0100 -0.2000 0.0000 16.0000 0.3663 + 0.2903 -0.2000 15.0000 1.0000 -0.1517 5.2066 0.0000 0.0000 + 3 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2 + 1 2 0.0283 1.2885 10.9190 0.9215 -1.0000 -1.0000 + 1 3 0.1644 1.3669 12.0930 1.7000 -1.0000 -1.0000 + 2 3 0.1645 1.8867 9.8430 1.6576 -1.0000 -1.0000 + 17 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2;val(bo) + 1 1 1 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400 + 2 2 2 80.7324 30.4554 0.9953 0.0000 1.6310 50.0000 1.0783 + 1 2 2 75.6935 50.0000 2.0000 0.0000 1.0000 0.0000 1.1680 + 1 2 1 85.8000 9.8453 2.2720 0.0000 2.8635 0.0000 1.5800 + 2 1 2 0.0000 15.0000 2.8900 0.0000 0.0000 0.0000 2.8774 + 1 1 2 0.0000 8.5744 3.0000 0.0000 0.0000 0.0000 1.0421 + 1 1 3 0.0000 1.0000 1.0000 0.0000 1.0001 0.0000 1.2500 + 1 3 1 90.0000 20.0000 1.0000 0.0000 1.0000 0.0000 1.2500 + 3 1 3 0.0000 10.0000 1.0000 0.0000 1.0000 0.0000 1.2500 + 1 3 3 80.0000 10.0000 1.0000 0.0000 1.0000 0.0000 1.2500 + 1 2 3 70.0000 10.0000 1.0000 0.0000 1.0500 0.0000 1.2500 + 2 1 3 0.0000 5.0000 2.0000 0.0000 1.0000 0.0000 1.2500 + 1 3 2 30.0000 10.0000 2.0000 0.0000 1.0000 0.0000 1.2500 + 2 2 3 80.3915 36.3302 1.5083 0.0000 1.0000 0.0000 1.5506 + 2 3 2 14.1302 7.6175 6.2730 0.0000 0.5000 0.0000 1.0917 + 3 2 3 0.1000 2.8512 8.0000 0.0000 0.5000 0.0000 1.0000 + 2 3 3 6.7044 15.5303 0.5696 0.0000 0.1000 0.0000 1.5220 + 9 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n + 1 2 2 1 2.5000 -4.0000 0.9000 -2.5000 -1.0000 0.0000 0.0000 + 1 2 2 2 0.8302 -4.0000 -0.7763 -2.5000 -1.0000 0.0000 0.0000 + 2 2 2 2 -2.5000 -4.0000 1.0000 -2.5000 -1.0000 0.0000 0.0000 + 0 1 1 0 0.0000 0.0000 0.0000 0.0000 -1.2327 0.0000 0.0000 + 0 1 2 0 0.0000 0.1000 0.0200 -2.5415 -1.2327 0.0000 0.0000 + 0 2 2 0 0.5511 25.4150 1.1330 -5.1903 -1.0000 0.0000 0.0000 + 1 2 3 3 0.0000 0.0100 0.0100 -5.0000 0.0000 0.0000 0.0000 + 1 2 2 3 0.0000 0.0000 0.0000 -5.0000 0.0000 0.0000 0.0000 + 3 2 2 3 0.0000 0.0000 0.0000 -5.0000 0.0000 0.0000 0.0000 + 1 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1 + 2 1 2 2.1200 -3.5800 1.4500 19.5000 diff --git a/examples/reax/AuO/in.AuO b/examples/reax/AuO/in.AuO new file mode 100644 index 0000000000..90ae812f7d --- /dev/null +++ b/examples/reax/AuO/in.AuO @@ -0,0 +1,23 @@ +# REAX potential for AuO system +# ..... + +units real + +atom_style charge +read_data data.AuO + +pair_style reax/c lmp_control +pair_coeff * * ffield.reax.AuO O Au + +neighbor 2 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq +fix 3 all temp/berendsen 500.0 500.0 100.0 + +timestep 0.25 + +#dump 1 all atom 30 dump.reax.auo + +run 100 diff --git a/examples/reax/AuO/lmp_control b/examples/reax/AuO/lmp_control new file mode 100644 index 0000000000..d24ae0a055 --- /dev/null +++ b/examples/reax/AuO/lmp_control @@ -0,0 +1,17 @@ +simulation_name AuO_example ! output files will carry this name + their specific ext + +tabulate_long_range 10000 ! denotes the granularity of long range tabulation, 0 means no tabulation +energy_update_freq 1 + +nbrhood_cutoff 4.5 ! near neighbors cutoff for bond calculations in A +hbond_cutoff 6.0 ! cutoff distance for hydrogen bond interactions +bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs +thb_cutoff 0.001 ! cutoff value for three body interactions + +write_freq 1 ! write trajectory after so many steps +traj_title AuO ! (no white spaces) +atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file +atom_forces 1 ! 0: basic atom format, 1: print force on each atom in the trajectory file +atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file +bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file +angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file diff --git a/examples/reax/AuO/param.qeq b/examples/reax/AuO/param.qeq new file mode 100644 index 0000000000..87dee369f6 --- /dev/null +++ b/examples/reax/AuO/param.qeq @@ -0,0 +1,2 @@ +1 8.5000 16.6244 1.0898 +2 6.0000 11.2962 0.9623 diff --git a/examples/reax/CHO/README b/examples/reax/CHO/README new file mode 100644 index 0000000000..ee9816db30 --- /dev/null +++ b/examples/reax/CHO/README @@ -0,0 +1,25 @@ +Disclaimer: Using these force fields for systems they +have not been explicitly trained against may produce +unrealistic results. Please see the README file in +each subdirectory for more detailed information. + +Hydrocarbon oxidation C/H/O: + + The follow information is reproduced from: + + "Chenoweth, K.; van Duin, A.C.T.; Goddard, W.A. + J. Phys. Chem. A 2008, 112, 1040-1053." + + - To obtain the H/C/O compound data required to + extend the hydrocarbon-training set, DFT + calculations were performed on the following systems: + (a) dissociation energies for various bonds + containing carbon, oxygen, and hydrogen. The + ground state structure was obtained through + full geometry optimization. Dissociation curves + were calculated by constraining only the bond length of + interest and re-optimization of the remaining + internal coordinates. Optimization was also performed + for the various angles and torsions associated + with C/H/O interactions. + diff --git a/examples/reax/CHO/data.CHO b/examples/reax/CHO/data.CHO new file mode 100644 index 0000000000..74e16ac92c --- /dev/null +++ b/examples/reax/CHO/data.CHO @@ -0,0 +1,122 @@ +# CHO example + +105 atoms +3 atom types + +0 25.000 xlo xhi +0 25.000 ylo yhi +0 25.000 zlo zhi + +Masses + +1 1.0080 +2 12.0107 +3 15.9994 + +Atoms + + 1 2 0.0 10.67229 14.36836 12.47166 + 2 1 0.0 11.02446 14.91550 13.35233 + 3 1 0.0 11.02446 14.91549 11.59096 + 4 1 0.0 9.57932 14.41980 12.47166 + 5 2 0.0 11.17534 12.87608 12.47165 + 6 1 0.0 10.79792 12.33546 13.34037 + 7 1 0.0 10.79790 12.33545 11.60294 + 8 2 0.0 12.75013 12.93134 12.47163 + 9 1 0.0 13.13241 13.47175 11.60486 + 10 1 0.0 13.13241 13.47210 13.33818 + 11 2 0.0 13.22294 11.42815 12.47199 + 12 1 0.0 12.83858 10.89166 11.60377 + 13 1 0.0 12.83959 10.89255 13.34119 + 14 2 0.0 14.79762 11.45137 12.47107 + 15 1 0.0 15.21044 10.43808 12.47354 + 16 1 0.0 15.19550 11.96345 11.58877 + 17 1 0.0 15.19648 11.96815 13.35018 + 18 2 0.0 0.24250 0.91354 1.10383 + 19 1 0.0 0.97225 1.67509 1.39797 + 20 1 0.0 24.87363 1.18825 0.11010 + 21 1 0.0 24.39847 0.98637 1.79630 + 22 2 0.0 0.86944 24.46895 1.11508 + 23 1 0.0 1.21047 24.19771 2.11484 + 24 1 0.0 0.12679 23.71752 0.84453 + 25 2 0.0 2.06454 24.48829 0.08825 + 26 1 0.0 1.72846 24.75977 24.08683 + 27 1 0.0 2.80951 0.23920 0.35408 + 28 2 0.0 2.67036 23.03401 0.12171 + 29 1 0.0 1.92204 22.28680 24.85503 + 30 1 0.0 3.00638 22.76782 1.12450 + 31 2 0.0 3.87027 23.02208 24.10132 + 32 1 0.0 4.35176 22.04072 24.06515 + 33 1 0.0 3.54082 23.26189 23.08511 + 34 1 0.0 4.63935 23.75310 24.37121 + 35 2 0.0 1.37929 14.62909 17.52744 + 36 1 0.0 1.08393 15.52196 18.08818 + 37 1 0.0 2.47385 14.59977 17.52258 + 38 1 0.0 1.05260 14.77122 16.49293 + 39 2 0.0 0.76275 13.31937 18.14786 + 40 1 0.0 24.67295 13.35030 18.12450 + 41 1 0.0 1.04396 12.44064 17.56651 + 42 2 0.0 1.30113 13.22425 19.62581 + 43 1 0.0 2.39107 13.19385 19.65447 + 44 1 0.0 1.02336 14.10169 20.21106 + 45 2 0.0 0.66878 11.90830 20.21883 + 46 1 0.0 0.94960 11.03396 19.63080 + 47 1 0.0 24.57945 11.94426 20.18968 + 48 2 0.0 1.19125 11.78568 21.69954 + 49 1 0.0 0.79365 10.89123 22.18875 + 50 1 0.0 2.28374 11.72162 21.74071 + 51 1 0.0 0.89616 12.64769 22.30679 + 52 2 0.0 11.41750 7.16471 22.76002 + 53 1 0.0 11.74866 7.28340 21.72336 + 54 1 0.0 11.72154 8.06612 23.30055 + 55 1 0.0 11.97469 6.32478 23.18558 + 56 2 0.0 9.86319 6.92474 22.85179 + 57 1 0.0 9.57626 6.01094 22.33031 + 58 1 0.0 9.54930 6.78307 23.88660 + 59 2 0.0 9.17390 8.18942 22.21244 + 60 1 0.0 9.45849 9.10599 22.73021 + 61 1 0.0 9.48557 8.33580 21.17777 + 62 2 0.0 7.62459 7.92132 22.31840 + 63 1 0.0 7.31756 7.77569 23.35472 + 64 1 0.0 7.34468 7.00469 21.79795 + 65 2 0.0 6.90692 9.17258 21.68631 + 66 1 0.0 5.81845 9.06496 21.71809 + 67 1 0.0 7.15914 10.09632 22.21721 + 68 1 0.0 7.18992 9.31630 20.63835 + 69 2 0.0 4.69047 14.13340 23.48572 + 70 1 0.0 4.95366 15.17281 23.26391 + 71 1 0.0 5.39163 13.78010 24.24888 + 72 1 0.0 4.87514 13.55000 22.57874 + 73 2 0.0 3.19477 13.99798 23.95930 + 74 1 0.0 2.50599 14.33002 23.18163 + 75 1 0.0 2.93803 12.95591 24.15345 + 76 2 0.0 3.05322 14.87431 0.26136 + 77 1 0.0 3.74058 14.54651 1.04202 + 78 1 0.0 3.30993 15.91730 0.07257 + 79 2 0.0 1.55058 14.71961 0.71013 + 80 1 0.0 1.29864 13.67531 0.89801 + 81 1 0.0 0.86725 15.05003 24.92701 + 82 2 0.0 1.37850 15.58633 2.01380 + 83 1 0.0 0.35341 15.53527 2.39297 + 84 1 0.0 2.04062 15.24695 2.81709 + 85 1 0.0 1.60704 16.64178 1.83261 + 86 3 0.0 8.51658 13.05007 22.43728 + 87 3 0.0 9.43965 13.72051 21.88842 + 88 3 0.0 18.16518 4.73455 8.81928 + 89 3 0.0 18.65469 4.57291 7.66370 + 90 3 0.0 6.43553 20.34119 24.80049 + 91 3 0.0 6.44898 20.31621 23.53493 + 92 3 0.0 21.90539 11.54301 19.82384 + 93 3 0.0 20.76137 11.61918 20.36007 + 94 3 0.0 3.42232 11.07545 5.77130 + 95 3 0.0 3.88671 10.95299 4.60048 + 96 3 0.0 11.93988 4.94134 20.86058 + 97 3 0.0 12.98804 5.47798 20.39555 + 98 3 0.0 14.08646 9.50799 20.80806 + 99 3 0.0 14.09449 10.68237 20.33642 + 100 3 0.0 3.45246 19.93144 16.38965 + 101 3 0.0 2.86282 19.60263 15.31936 + 102 3 0.0 12.85008 21.95287 13.63796 + 103 3 0.0 12.06593 21.16486 14.24238 + 104 3 0.0 24.47055 7.42219 14.24997 + 105 3 0.0 24.43181 7.37102 12.98624 diff --git a/examples/reax/CHO/ffield.reax.cho b/examples/reax/CHO/ffield.reax.cho new file mode 100755 index 0000000000..948773c921 --- /dev/null +++ b/examples/reax/CHO/ffield.reax.cho @@ -0,0 +1,123 @@ +Reactive MD-force field c/h/o combustion force field: Chenoweth, K.; van Duin, A.C.T.; Goddard, W.A. J. Phys. Chem. A 2008, 112, 1040-1053. + 39 ! Number of general parameters + 50.0000 !p(boc1) + 9.5469 !p(boc2) + 26.5405 !p(coa2) + 1.5105 !p(trip4) + 6.6630 !p(trip3) + 70.0000 !kc2 + 1.0588 !p(ovun6) + 4.6000 !p(trip2) + 12.1176 !p(ovun7) + 13.3056 !p(ovun8) + -70.1292 !p(trip1) + 0.0000 !Lower Taper-radius (swa) + 10.0000 !Upper Taper-radius (swb) + 0.0000 !not used + 33.8667 !p(val7) + 6.0891 !p(lp1) + 1.0563 !p(val9) + 2.0384 !p(val10) + 6.1431 !not used + 6.9290 !p(pen2) + 0.3989 !p(pen3) + 3.9954 !p(pen4) + 0.0000 !not used + 5.7796 !p(tor2) + 10.0000 !p(tor3) + 1.9487 !p(tor4) + 0.0000 !not used + 2.1645 !p(cot2) + 1.5591 !p(vdW1) + 0.1000 !Cutoff for bond order*100 (cutoff) + 2.1365 !p(coa4) + 0.6991 !p(ovun4) + 50.0000 !p(ovun3) + 1.8512 !p(val8) + 0.0000 !not used + 0.0000 !not used + 0.0000 !not used + 0.0000 !not used + 2.6962 !p(coa3) + 3 ! Nr of atoms; atomID;ro(sigma); Val;atom mass;Rvdw;Dij;gamma;ro(pi);Val(e) + alfa;gamma(w);Val(angle);p(ovun5);n.u.;chiEEM;etaEEM;n.u. + ro(pipi);p(lp2);Heat increment;p(boc4);p(boc3);p(boc5),n.u.;n.u. + p(ovun2);p(val3);n.u.;Val(boc);p(val5);n.u.;n.u.;n.u. + C 1.3825 4.0000 12.0000 1.9133 0.1853 0.9000 1.1359 4.0000 + 9.7602 2.1346 4.0000 33.2433 79.5548 5.8678 7.0000 0.0000 + 1.2104 0.0000 199.0303 8.6991 34.7289 13.3894 0.8563 0.0000 + -2.8983 2.5000 1.0564 4.0000 2.9663 0.0000 0.0000 0.0000 + H 0.7853 1.0000 1.0080 1.5904 0.0419 1.0206 -0.1000 1.0000 + 9.3557 5.0518 1.0000 0.0000 121.1250 5.3200 7.4366 1.0000 + -0.1000 0.0000 62.4879 1.9771 3.3517 0.7571 1.0698 0.0000 + -15.7683 2.1488 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000 + O 1.2477 2.0000 15.9990 1.9236 0.0904 1.0503 1.0863 6.0000 + 10.2127 7.7719 4.0000 36.9573 116.0768 8.5000 8.9989 2.0000 + 0.9088 1.0003 60.8726 20.4140 3.3754 0.2702 0.9745 0.0000 + -3.6141 2.7025 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000 + 6 ! Nr of bonds; at1;at2;De(sigma);De(pi);De(pipi);p(be1);p(bo5);13corr;n.u.;p(bo6),p(ovun1) + p(be2);p(bo3);p(bo4);n.u.;p(bo1);p(bo2) + 1 1 156.5953 100.0397 80.0000 -0.8157 -0.4591 1.0000 37.7369 0.4235 + 0.4527 -0.1000 9.2605 1.0000 -0.0750 6.8316 1.0000 0.0000 + 1 2 170.2316 0.0000 0.0000 -0.5931 0.0000 1.0000 6.0000 0.7140 + 5.2267 1.0000 0.0000 1.0000 -0.0500 6.8315 0.0000 0.0000 + 2 2 156.0973 0.0000 0.0000 -0.1377 0.0000 1.0000 6.0000 0.8240 + 2.9907 1.0000 0.0000 1.0000 -0.0593 4.8358 0.0000 0.0000 + 1 3 160.4802 105.1693 23.3059 -0.3873 -0.1613 1.0000 10.8851 1.0000 + 0.5341 -0.3174 7.0303 1.0000 -0.1463 5.2913 0.0000 0.0000 + 3 3 60.1463 176.6202 51.1430 -0.2802 -0.1244 1.0000 29.6439 0.9114 + 0.2441 -0.1239 7.6487 1.0000 -0.1302 6.2919 1.0000 0.0000 + 2 3 180.4373 0.0000 0.0000 -0.8074 0.0000 1.0000 6.0000 0.5514 + 1.2490 1.0000 0.0000 1.0000 -0.0657 5.0451 0.0000 0.0000 + 3 ! Nr of off-diagonal terms. at1;at2;Dij;RvdW;alfa;ro(sigma);ro(pi);ro(pipi) + 1 2 0.1219 1.4000 9.8442 1.1203 -1.0000 -1.0000 + 2 3 0.0344 1.6800 10.3247 0.9013 -1.0000 -1.0000 + 1 3 0.1131 1.8523 9.8442 1.2775 1.1342 1.0621 + 18 ! Nr of angles. at1;at2;at3;Thetao,o;p(val1);p(val2);p(coa1);p(val7);p(pen1);p(val4) + 1 1 1 67.2326 22.0695 1.6286 0.0000 1.7959 15.4141 1.8089 + 1 1 2 65.2527 14.3185 6.2977 0.0000 0.5645 0.0000 1.1530 + 2 1 2 70.0840 25.3540 3.4508 0.0000 0.0050 0.0000 3.0000 + 1 2 2 0.0000 0.0000 6.0000 0.0000 0.0000 0.0000 1.0400 + 1 2 1 0.0000 3.4110 7.7350 0.0000 0.0000 0.0000 1.0400 + 2 2 2 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400 + 1 1 3 49.5561 7.3771 4.9568 0.0000 0.7533 15.9906 1.0010 + 3 1 3 77.1171 39.8746 2.5403 -24.3902 1.7740 -42.9758 2.1240 + 2 1 3 65.0000 14.2057 4.8649 0.0000 0.3504 0.0000 1.7185 + 1 3 1 74.3994 44.7500 0.7982 0.0000 3.0000 0.0000 1.0528 + 1 3 3 77.9854 36.6201 2.0201 0.0000 0.7434 67.0264 3.0000 + 3 3 3 80.7324 30.4554 0.9953 0.0000 1.6310 50.0000 1.0783 + 1 3 2 71.5018 21.7062 0.4735 0.0000 0.5186 0.0000 1.1793 + 2 3 3 84.9468 23.3540 1.5057 0.0000 2.6374 0.0000 1.3023 + 2 3 2 77.0645 10.4737 1.2895 0.0000 0.9924 0.0000 1.1043 + 1 2 3 0.0000 25.0000 3.0000 0.0000 1.0000 0.0000 1.0400 + 3 2 3 0.0000 0.0148 6.0000 0.0000 0.0000 0.0000 1.0400 + 2 2 3 0.0000 9.7025 6.0000 0.0000 0.0000 0.0000 1.0400 + 26 ! Nr of torsions. at1;at2;at3;at4;;V1;V2;V3;p(tor1);p(cot1);n.u;n.u. + 1 1 1 1 -0.2500 11.5822 0.1879 -4.7057 -2.2047 0.0000 0.0000 + 1 1 1 2 -0.2500 31.2596 0.1709 -4.6391 -1.9002 0.0000 0.0000 + 2 1 1 2 -0.1770 30.0252 0.4340 -5.0019 -2.0697 0.0000 0.0000 + 1 1 1 3 -0.7098 22.2951 0.0060 -2.5000 -2.1688 0.0000 0.0000 + 2 1 1 3 -0.3568 22.6472 0.6045 -4.0088 -1.0000 0.0000 0.0000 + 3 1 1 3 -0.0528 6.8150 0.7498 -5.0913 -1.0000 0.0000 0.0000 + 1 1 3 1 2.0007 25.5641 -0.0608 -2.6456 -1.1766 0.0000 0.0000 + 1 1 3 2 -1.1953 42.1545 -1.0000 -8.0821 -1.0000 0.0000 0.0000 + 2 1 3 1 -0.9284 34.3952 0.7285 -2.5440 -2.4641 0.0000 0.0000 + 2 1 3 2 -2.5000 79.6980 1.0000 -3.5697 -2.7501 0.0000 0.0000 + 1 1 3 3 -0.0179 5.0603 -0.1894 -2.5000 -2.0399 0.0000 0.0000 + 2 1 3 3 -0.5583 80.0000 1.0000 -4.4000 -3.0000 0.0000 0.0000 + 3 1 3 1 -2.5000 76.0427 -0.0141 -3.7586 -2.9000 0.0000 0.0000 + 3 1 3 2 0.0345 78.9586 -0.6810 -4.1777 -3.0000 0.0000 0.0000 + 3 1 3 3 -2.5000 66.3525 0.3986 -3.0293 -3.0000 0.0000 0.0000 + 1 3 3 1 2.5000 -0.5332 1.0000 -3.5096 -2.9000 0.0000 0.0000 + 1 3 3 2 -2.5000 3.3219 0.7180 -5.2021 -2.9330 0.0000 0.0000 + 2 3 3 2 2.2500 -6.2288 1.0000 -2.6189 -1.0000 0.0000 0.0000 + 1 3 3 3 0.0531 -17.3983 1.0000 -2.5000 -2.1584 0.0000 0.0000 + 2 3 3 3 0.4723 -12.4144 -1.0000 -2.5000 -1.0000 0.0000 0.0000 + 3 3 3 3 -2.5000 -25.0000 1.0000 -2.5000 -1.0000 0.0000 0.0000 + 0 1 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 0 2 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 0 2 3 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000 + 0 1 1 0 0.0000 50.0000 0.3000 -4.0000 -2.0000 0.0000 0.0000 + 0 3 3 0 0.5511 25.4150 1.1330 -5.1903 -1.0000 0.0000 0.0000 + 1 ! Nr of hydrogen bonds. at1;at2;at3;r(hb);p(hb1);p(hb2);p(hb3) + 3 2 3 1.9682 -4.4628 1.7976 3.0000 diff --git a/examples/reax/CHO/in.CHO b/examples/reax/CHO/in.CHO new file mode 100644 index 0000000000..668be5eee0 --- /dev/null +++ b/examples/reax/CHO/in.CHO @@ -0,0 +1,23 @@ +# REAX potential for CHO system +# ..... + +units real + +atom_style charge +read_data data.CHO + +pair_style reax/c lmp_control +pair_coeff * * ffield.reax.cho H C O + +neighbor 2 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq +fix 3 all temp/berendsen 500.0 500.0 100.0 + +timestep 0.25 + +#dump 1 all atom 30 dump.reax.cho + +run 3000 diff --git a/examples/reax/CHO/lmp_control b/examples/reax/CHO/lmp_control new file mode 100644 index 0000000000..6db169bf70 --- /dev/null +++ b/examples/reax/CHO/lmp_control @@ -0,0 +1,17 @@ +simulation_name CHO_example ! output files will carry this name + their specific ext + +tabulate_long_range 10000 ! denotes the granularity of long range tabulation, 0 means no tabulation +energy_update_freq 1 + +nbrhood_cutoff 4.5 ! near neighbors cutoff for bond calculations in A +hbond_cutoff 6.0 ! cutoff distance for hydrogen bond interactions +bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs +thb_cutoff 0.001 ! cutoff value for three body interactions + +write_freq 1 ! write trajectory after so many steps +traj_title CHO ! (no white spaces) +atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file +atom_forces 1 ! 0: basic atom format, 1: print force on each atom in the trajectory file +atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file +bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file +angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file diff --git a/examples/reax/CHO/param.qeq b/examples/reax/CHO/param.qeq new file mode 100644 index 0000000000..c863880d0f --- /dev/null +++ b/examples/reax/CHO/param.qeq @@ -0,0 +1,3 @@ +1 5.3200 14.8732 1.0206 +2 5.8678 14.0000 0.9000 +3 8.5000 17.9978 1.0503 diff --git a/examples/reax/FC/README b/examples/reax/FC/README new file mode 100644 index 0000000000..da48032701 --- /dev/null +++ b/examples/reax/FC/README @@ -0,0 +1,13 @@ +Disclaimer: Using these force fields for systems they +have not been explicitly trained against may produce +unrealistic results. Please see the README file in +each subdirectory for more detailed information. + +F/C/H + The follow information is reproduced from: + + "C_F_H (Fluorographene): Sandeep Kumar Singh, S. Goverapet Srinivasan, M. Neek-Amal, S. Costamagna, Adri C. T. van Duin, and F. M. Peeters Phys. Rev. B 87, 104114 (2013)." + + - The ReaxFF force field parameters have been fit + to a large quantum mechanics (QM) training set containing + monolayer of fluorographene at various temperature. diff --git a/examples/reax/FC/data.FC b/examples/reax/FC/data.FC new file mode 100644 index 0000000000..95567faf28 --- /dev/null +++ b/examples/reax/FC/data.FC @@ -0,0 +1,17296 @@ +flourographene-graphane data file + +17280 atoms + +2 atom types + + -82.62 82.62 xlo xhi + -79.5011 79.5011 ylo yhi + -50 50 zlo zhi +Masses + + 1 12.000 + 2 18.99 + +Atoms + +1 1 0 -81.854998 -78.838621 0 +2 2 0 -81.854998 -78.838621 1.37 +3 1 0 -78.794999 -78.838621 0 +4 2 0 -78.794999 -78.838621 -1.37 +5 1 0 -77.264999 -78.838621 0 +6 2 0 -77.264999 -78.838621 1.37 +7 1 0 -74.204999 -78.838621 0 +8 2 0 -74.204999 -78.838621 -1.37 +9 1 0 -72.674999 -78.838621 0 +10 2 0 -72.674999 -78.838621 1.37 +11 1 0 -69.614999 -78.838621 0 +12 2 0 -69.614999 -78.838621 -1.37 +13 1 0 -68.084999 -78.838621 0 +14 2 0 -68.084999 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60.434999 77.513602 0 +17118 2 0 60.434999 77.513602 1.37 +17119 1 0 63.494999 77.513602 0 +17120 2 0 63.494999 77.513602 -1.37 +17121 1 0 65.024999 77.513602 0 +17122 2 0 65.024999 77.513602 1.37 +17123 1 0 68.084999 77.513602 0 +17124 2 0 68.084999 77.513602 -1.37 +17125 1 0 69.614999 77.513602 0 +17126 2 0 69.614999 77.513602 1.37 +17127 1 0 72.674999 77.513602 0 +17128 2 0 72.674999 77.513602 -1.37 +17129 1 0 74.204999 77.513602 0 +17130 2 0 74.204999 77.513602 1.37 +17131 1 0 77.264999 77.513602 0 +17132 2 0 77.264999 77.513602 -1.37 +17133 1 0 78.794999 77.513602 0 +17134 2 0 78.794999 77.513602 1.37 +17135 1 0 81.854998 77.513602 0 +17136 2 0 81.854998 77.513602 -1.37 +17137 1 0 -81.089998 78.838621 0 +17138 2 0 -81.089998 78.838621 -1.37 +17139 1 0 -79.559999 78.838621 0 +17140 2 0 -79.559999 78.838621 1.37 +17141 1 0 -76.499999 78.838621 0 +17142 2 0 -76.499999 78.838621 -1.37 +17143 1 0 -74.969999 78.838621 0 +17144 2 0 -74.969999 78.838621 1.37 +17145 1 0 -71.909999 78.838621 0 +17146 2 0 -71.909999 78.838621 -1.37 +17147 1 0 -70.379999 78.838621 0 +17148 2 0 -70.379999 78.838621 1.37 +17149 1 0 -67.319999 78.838621 0 +17150 2 0 -67.319999 78.838621 -1.37 +17151 1 0 -65.789999 78.838621 0 +17152 2 0 -65.789999 78.838621 1.37 +17153 1 0 -62.729999 78.838621 0 +17154 2 0 -62.729999 78.838621 -1.37 +17155 1 0 -61.199999 78.838621 0 +17156 2 0 -61.199999 78.838621 1.37 +17157 1 0 -58.139999 78.838621 0 +17158 2 0 -58.139999 78.838621 -1.37 +17159 1 0 -56.609999 78.838621 0 +17160 2 0 -56.609999 78.838621 1.37 +17161 1 0 -53.549999 78.838621 0 +17162 2 0 -53.549999 78.838621 -1.37 +17163 1 0 -52.019999 78.838621 0 +17164 2 0 -52.019999 78.838621 1.37 +17165 1 0 -48.959999 78.838621 0 +17166 2 0 -48.959999 78.838621 -1.37 +17167 1 0 -47.429999 78.838621 0 +17168 2 0 -47.429999 78.838621 1.37 +17169 1 0 -44.369999 78.838621 0 +17170 2 0 -44.369999 78.838621 -1.37 +17171 1 0 -42.839999 78.838621 0 +17172 2 0 -42.839999 78.838621 1.37 +17173 1 0 -39.779999 78.838621 0 +17174 2 0 -39.779999 78.838621 -1.37 +17175 1 0 -38.249999 78.838621 0 +17176 2 0 -38.249999 78.838621 1.37 +17177 1 0 -35.189999 78.838621 0 +17178 2 0 -35.189999 78.838621 -1.37 +17179 1 0 -33.659999 78.838621 0 +17180 2 0 -33.659999 78.838621 1.37 +17181 1 0 -30.599999 78.838621 0 +17182 2 0 -30.599999 78.838621 -1.37 +17183 1 0 -29.069999 78.838621 0 +17184 2 0 -29.069999 78.838621 1.37 +17185 1 0 -26.01 78.838621 0 +17186 2 0 -26.01 78.838621 -1.37 +17187 1 0 -24.48 78.838621 0 +17188 2 0 -24.48 78.838621 1.37 +17189 1 0 -21.42 78.838621 0 +17190 2 0 -21.42 78.838621 -1.37 +17191 1 0 -19.89 78.838621 0 +17192 2 0 -19.89 78.838621 1.37 +17193 1 0 -16.83 78.838621 0 +17194 2 0 -16.83 78.838621 -1.37 +17195 1 0 -15.3 78.838621 0 +17196 2 0 -15.3 78.838621 1.37 +17197 1 0 -12.24 78.838621 0 +17198 2 0 -12.24 78.838621 -1.37 +17199 1 0 -10.71 78.838621 0 +17200 2 0 -10.71 78.838621 1.37 +17201 1 0 -7.65 78.838621 0 +17202 2 0 -7.65 78.838621 -1.37 +17203 1 0 -6.12 78.838621 0 +17204 2 0 -6.12 78.838621 1.37 +17205 1 0 -3.06 78.838621 0 +17206 2 0 -3.06 78.838621 -1.37 +17207 1 0 -1.53 78.838621 0 +17208 2 0 -1.53 78.838621 1.37 +17209 1 0 1.53 78.838621 0 +17210 2 0 1.53 78.838621 -1.37 +17211 1 0 3.06 78.838621 0 +17212 2 0 3.06 78.838621 1.37 +17213 1 0 6.12 78.838621 0 +17214 2 0 6.12 78.838621 -1.37 +17215 1 0 7.65 78.838621 0 +17216 2 0 7.65 78.838621 1.37 +17217 1 0 10.71 78.838621 0 +17218 2 0 10.71 78.838621 -1.37 +17219 1 0 12.24 78.838621 0 +17220 2 0 12.24 78.838621 1.37 +17221 1 0 15.3 78.838621 0 +17222 2 0 15.3 78.838621 -1.37 +17223 1 0 16.83 78.838621 0 +17224 2 0 16.83 78.838621 1.37 +17225 1 0 19.89 78.838621 0 +17226 2 0 19.89 78.838621 -1.37 +17227 1 0 21.42 78.838621 0 +17228 2 0 21.42 78.838621 1.37 +17229 1 0 24.48 78.838621 0 +17230 2 0 24.48 78.838621 -1.37 +17231 1 0 26.01 78.838621 0 +17232 2 0 26.01 78.838621 1.37 +17233 1 0 29.069999 78.838621 0 +17234 2 0 29.069999 78.838621 -1.37 +17235 1 0 30.599999 78.838621 0 +17236 2 0 30.599999 78.838621 1.37 +17237 1 0 33.659999 78.838621 0 +17238 2 0 33.659999 78.838621 -1.37 +17239 1 0 35.189999 78.838621 0 +17240 2 0 35.189999 78.838621 1.37 +17241 1 0 38.249999 78.838621 0 +17242 2 0 38.249999 78.838621 -1.37 +17243 1 0 39.779999 78.838621 0 +17244 2 0 39.779999 78.838621 1.37 +17245 1 0 42.839999 78.838621 0 +17246 2 0 42.839999 78.838621 -1.37 +17247 1 0 44.369999 78.838621 0 +17248 2 0 44.369999 78.838621 1.37 +17249 1 0 47.429999 78.838621 0 +17250 2 0 47.429999 78.838621 -1.37 +17251 1 0 48.959999 78.838621 0 +17252 2 0 48.959999 78.838621 1.37 +17253 1 0 52.019999 78.838621 0 +17254 2 0 52.019999 78.838621 -1.37 +17255 1 0 53.549999 78.838621 0 +17256 2 0 53.549999 78.838621 1.37 +17257 1 0 56.609999 78.838621 0 +17258 2 0 56.609999 78.838621 -1.37 +17259 1 0 58.139999 78.838621 0 +17260 2 0 58.139999 78.838621 1.37 +17261 1 0 61.199999 78.838621 0 +17262 2 0 61.199999 78.838621 -1.37 +17263 1 0 62.729999 78.838621 0 +17264 2 0 62.729999 78.838621 1.37 +17265 1 0 65.789999 78.838621 0 +17266 2 0 65.789999 78.838621 -1.37 +17267 1 0 67.319999 78.838621 0 +17268 2 0 67.319999 78.838621 1.37 +17269 1 0 70.379999 78.838621 0 +17270 2 0 70.379999 78.838621 -1.37 +17271 1 0 71.909999 78.838621 0 +17272 2 0 71.909999 78.838621 1.37 +17273 1 0 74.969999 78.838621 0 +17274 2 0 74.969999 78.838621 -1.37 +17275 1 0 76.499999 78.838621 0 +17276 2 0 76.499999 78.838621 1.37 +17277 1 0 79.559999 78.838621 0 +17278 2 0 79.559999 78.838621 -1.37 +17279 1 0 81.089998 78.838621 0 +17280 2 0 81.089998 78.838621 1.37 diff --git a/examples/reax/FC/ffield.reax.FC b/examples/reax/FC/ffield.reax.FC new file mode 100644 index 0000000000..1b2db51002 --- /dev/null +++ b/examples/reax/FC/ffield.reax.FC @@ -0,0 +1,361 @@ +Reactive MD-force field: Ni/C (Mueller et al., 2009) + 39 ! Number of general parameters + 50.0000 !Overcoordination parameter + 9.5469 !Overcoordination parameter + 26.5405 !Valency angle conjugation parameter + 1.7224 !Triple bond stabilisation parameter + 6.8702 !Triple bond stabilisation parameter + 60.4850 !C2-correction + 1.0588 !Undercoordination parameter + 4.6000 !Triple bond stabilisation parameter + 12.1176 !Undercoordination parameter + 13.3056 !Undercoordination parameter + -70.5044 !Triple bond stabilization energy + 0.0000 !Lower Taper-radius + 10.0000 !Upper Taper-radius + 2.8793 !Not used + 33.8667 !Valency undercoordination + 6.0891 !Valency angle/lone pair parameter + 1.0563 !Valency angle + 2.0384 !Valency angle parameter + 6.1431 !Not used + 6.9290 !Double bond/angle parameter + 0.3842 !Double bond/angle parameter: overcoord + 2.9294 !Double bond/angle parameter: overcoord + -2.4837 !Not used + 5.7796 !Torsion/BO parameter + 10.0000 !Torsion overcoordination + 1.9487 !Torsion overcoordination + -1.2327 !Conjugation 0 (not used) + 2.1645 !Conjugation + 1.5591 !vdWaals shielding + 0.1000 !Cutoff for bond order (*100) + 2.1365 !Valency angle conjugation parameter + 0.6991 !Overcoordination parameter + 50.0000 !Overcoordination parameter + 1.8512 !Valency/lone pair parameter + 0.5000 !Not used + 20.0000 !Not used + 5.0000 !Molecular energy (not used) + 0.0000 !Molecular energy (not used) + 2.6962 !Valency angle conjugation parameter + 10 ! Nr of atoms; cov.r; valency;a.m;Rvdw;Evdw;gammaEEM;cov.r2;# + alfa;gammavdW;valency;Eunder;Eover;chiEEM;etaEEM;n.u. + cov r3;Elp;Heat inc.;n.u.;n.u.;n.u.;n.u. + ov/un;val1;n.u.;val3,vval4 + C 1.3831 4.0000 12.0000 1.8814 0.1923 0.9000 1.1363 4.0000 + 9.7821 2.1317 4.0000 30.0000 79.5548 5.9666 7.0000 0.0000 + 1.2071 0.0000 186.1720 9.0068 34.9357 13.5366 0.8563 0.0000 + -2.8983 2.5675 1.0564 4.0000 2.9663 0.0000 0.0000 0.0000 + H 0.8873 1.0000 1.0080 1.5420 0.0598 0.6883 -0.1000 1.0000 + 8.1910 30.9706 1.0000 0.0000 121.1250 3.5768 10.5896 1.0000 + -0.1000 0.0000 54.0596 1.3986 2.1457 0.0003 1.0698 0.0000 + -15.7683 2.1488 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000 + O 1.2450 2.0000 15.9990 2.3878 0.1023 1.0903 1.0548 6.0000 + 10.5750 32.3923 4.0000 37.5000 116.0768 8.5000 7.5600 2.0000 + 0.9049 -1.0100 70.1357 2.7162 3.2532 0.0021 0.9745 0.0000 + -3.6141 2.7025 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000 + N 1.2333 3.0000 14.0000 1.9324 0.1376 0.8596 1.1748 5.0000 + 10.0667 7.8431 4.0000 32.2482 100.0000 6.8418 6.3404 2.0000 + 1.0433 13.7673 139.9837 2.1961 3.0696 2.7683 0.9745 0.0000 + -4.3875 2.6192 1.0183 4.0000 2.8793 0.0000 0.0000 0.0000 + S 1.9405 2.0000 32.0600 2.0677 0.2099 1.0336 1.5479 6.0000 + 9.9575 4.9055 4.0000 52.9998 112.1416 5.6210 8.2545 2.0000 + 1.4601 9.7177 71.1843 5.7487 23.2859 12.7147 0.9745 0.0000 + -11.0000 2.7466 1.0338 6.2998 2.8793 0.0000 0.0000 0.0000 + F 1.2100 1.0000 18.9984 1.8601 0.1200 0.3000 -0.1000 7.0000 + 11.5000 7.5000 4.0000 9.2533 0.2000 9.0000 15.0000 0.0000 + -1.0000 35.0000 33.1268 6.9821 4.1799 1.0561 0.0000 0.0000 + -7.3000 2.6656 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000 + Pt 1.9820 2.0000 195.0800 2.0423 0.3309 0.3738 -1.0000 2.0000 + 12.3677 6.0083 2.0000 0.0000 0.0000 5.6538 6.2512 0.0000 + -1.0000 0.0000 142.6300 26.2350 3.2757 0.1586 0.8563 0.0000 + -13.0000 1.7934 1.0338 5.0000 2.5791 0.0000 0.0000 0.0000 + Cl 1.8500 1.0000 35.4500 2.0155 0.2300 0.8218 -1.0000 7.0000 + 11.5000 8.1330 1.0000 0.0000 0.0000 8.5038 8.0852 0.0000 + -1.0000 0.0000 42.6300 6.2293 5.2294 0.1542 0.8563 0.0000 + -10.2080 2.9867 1.0338 1.0000 2.5791 0.0000 0.0000 0.0000 + Ni 1.8201 2.0000 58.6900 1.9449 0.1880 0.8218 0.1000 2.0000 + 12.1594 3.8387 2.0000 0.0000 0.0000 4.8038 7.3852 0.0000 + -1.0000 0.0000 95.6300 50.6786 0.6762 0.0981 0.8563 0.0000 + -3.7733 3.6035 1.0338 8.0000 2.5791 0.0000 0.0000 0.0000 + X -0.1000 2.0000 1.0080 2.0000 0.0000 1.0000 -0.1000 6.0000 + 10.0000 2.5000 4.0000 0.0000 0.0000 8.5000 1.5000 0.0000 + -0.1000 0.0000 -2.3700 8.7410 13.3640 0.6690 0.9745 0.0000 + -11.0000 2.7466 1.0338 2.0000 2.8793 0.0000 0.0000 0.0000 + 39 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6 + pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr + 1 1 143.3883 96.3926 76.4404 -0.7767 -0.4710 1.0000 34.9900 0.5108 + 0.4271 -0.1116 9.0638 1.0000 -0.0840 6.7452 1.0000 0.0000 + 1 2 181.9084 0.0000 0.0000 -0.4768 0.0000 1.0000 6.0000 0.7499 + 12.8085 1.0000 0.0000 1.0000 -0.0608 6.9928 0.0000 0.0000 + 2 2 168.2342 0.0000 0.0000 -0.2191 0.0000 1.0000 6.0000 1.0062 + 6.1152 1.0000 0.0000 1.0000 -0.0889 6.0000 0.0000 0.0000 + 1 3 158.6946 107.4583 23.3136 -0.4240 -0.1743 1.0000 10.8209 1.0000 + 0.5322 -0.3113 7.0000 1.0000 -0.1447 5.2450 0.0000 0.0000 + 3 3 200.0000 230.7321 50.8293 0.2506 -0.1000 1.0000 29.7503 0.6051 + 0.3451 -0.1055 9.0000 1.0000 -0.1225 5.5000 1.0000 0.0000 + 1 4 134.1215 140.2179 79.9745 0.0163 -0.1428 1.0000 27.0617 0.2000 + 0.1387 -0.3681 7.1611 1.0000 -0.1000 5.0825 1.0000 0.0000 + 3 4 130.8596 169.4551 40.0000 0.3837 -0.1639 1.0000 35.0000 0.2000 + 1.0000 -0.3579 7.0004 1.0000 -0.1193 6.8773 1.0000 0.0000 + 4 4 157.9384 82.5526 152.5336 0.4010 -0.1034 1.0000 12.4261 0.5828 + 0.1578 -0.1509 11.9186 1.0000 -0.0861 5.4271 1.0000 0.0000 + 2 3 163.1043 0.0000 0.0000 -0.4155 0.0000 1.0000 6.0000 0.3607 + 1.9380 1.0000 0.0000 0.0000 -0.0778 4.3082 0.0000 0.0000 + 2 4 231.8173 0.0000 0.0000 -0.3364 0.0000 1.0000 6.0000 0.4402 + 8.8910 1.0000 0.0000 1.0000 -0.0327 6.5754 0.0000 0.0000 + 1 5 128.7959 56.4134 39.0716 0.0688 -0.4463 1.0000 31.1766 0.4530 + 0.1955 -0.3587 6.2148 1.0000 -0.0770 6.6386 1.0000 0.0000 + 2 5 136.1049 0.0000 0.0000 -0.4669 0.0000 1.0000 6.0000 0.3803 + 10.5730 1.0000 0.0000 1.0000 -0.1000 7.0000 1.0000 0.0000 + 3 5 165.3308 220.0000 40.0000 0.7131 -0.2406 1.0000 22.1005 0.2000 + 0.8027 -0.2748 8.3393 1.0000 -0.1043 5.6108 1.0000 0.0000 + 4 5 130.0000 180.0000 0.0000 0.5000 -0.2000 1.0000 40.0000 0.3000 + 0.4000 -0.2500 9.0000 1.0000 -0.1000 6.0000 1.0000 0.0000 + 5 5 96.1871 93.7006 68.6860 0.0955 -0.4781 1.0000 17.8574 0.6000 + 0.2723 -0.2373 9.7875 1.0000 -0.0950 6.4757 1.0000 0.0000 + 1 6 237.8781 0.0000 0.0000 -0.7438 -0.5000 1.0000 35.0000 1.0460 + 3.6661 -0.2500 15.0000 1.0000 -0.0800 5.4719 1.0000 0.0000 + 2 6 0.0000 0.0000 0.0000 -0.4643 0.0000 1.0000 6.0000 0.6151 + 12.3710 1.0000 0.0000 1.0000 -0.1008 8.5980 0.0000 0.0000 + 3 6 0.0000 0.0000 0.0000 0.2500 -0.5000 1.0000 45.0000 0.6000 + 0.4000 -0.2500 15.0000 1.0000 -0.1000 10.0000 1.0000 0.0000 + 4 6 0.0000 0.0000 0.0000 -0.4643 0.0000 1.0000 6.0000 0.6151 + 12.3710 1.0000 0.0000 1.0000 -0.0098 8.5980 0.0000 0.0000 + 5 6 0.0000 0.0000 0.0000 0.2500 -0.5000 1.0000 45.0000 0.6000 + 0.4000 -0.2500 15.0000 1.0000 -0.1000 10.0000 1.0000 0.0000 + 6 6 250.0765 0.0000 0.0000 0.2298 -0.3500 1.0000 25.0000 0.8427 + 0.1167 -0.2500 15.0000 1.0000 -0.1506 7.3516 1.0000 0.0000 + 6 7 -0.0100 0.0000 0.0000 0.9248 -0.3500 1.0000 35.0000 0.1231 + 0.3064 -0.2500 25.0000 1.0000 -0.1903 8.4146 1.0000 0.0000 + 1 7 164.4424 0.0000 0.0000 -0.0754 -0.2000 1.0000 16.0000 0.4351 + 0.9325 -0.2000 15.0000 1.0000 -0.1809 7.3578 1.0000 0.0000 + 2 7 158.0215 0.0000 0.0000 -0.2597 0.0000 1.0000 6.0000 0.2532 + 36.8276 1.0000 0.0000 1.0000 -0.0837 10.5233 0.0000 0.0000 + 3 7 184.0448 0.0000 0.0000 -0.6623 -0.2000 1.0000 16.0000 0.0151 + 0.6439 -0.2000 15.0000 1.0000 -0.1422 5.0000 1.0000 0.0000 + 4 7 183.3242 0.0000 0.0000 0.5441 -0.2000 1.0000 16.0000 0.6888 + -0.0634 -0.2000 15.0000 1.0000 -0.1558 5.0000 1.0000 0.0000 + 5 7 0.0000 0.0000 0.0000 0.2500 -0.5000 1.0000 45.0000 0.6000 + 0.4000 -0.2500 15.0000 1.0000 -0.1000 10.0000 1.0000 0.0000 + 7 7 122.1369 0.0000 0.0000 -0.3578 -0.2000 0.0000 16.0000 0.2877 + 0.9897 -0.2000 15.0000 1.0000 -0.0853 5.4801 0.0000 0.0000 + 1 8 50.6675 0.0000 0.0000 0.0004 -0.2000 0.0000 16.0000 0.3115 + 1.0000 -0.2000 15.0000 1.0000 -0.1062 5.1596 0.0000 0.0000 + 2 8 50.6675 0.0000 0.0000 0.0004 -0.2000 0.0000 16.0000 0.3115 + 1.0000 -0.2000 15.0000 1.0000 -0.1062 5.1596 0.0000 0.0000 + 3 8 50.6675 0.0000 0.0000 0.0004 -0.2000 0.0000 16.0000 0.3115 + 1.0000 -0.2000 15.0000 1.0000 -0.1062 5.1596 0.0000 0.0000 + 4 8 50.6675 0.0000 0.0000 0.0004 -0.2000 0.0000 16.0000 0.3115 + 1.0000 -0.2000 15.0000 1.0000 -0.1062 5.1596 0.0000 0.0000 + 7 8 140.6675 0.0000 0.0000 0.0004 -0.2000 0.0000 16.0000 0.3115 + 1.0000 -0.2000 15.0000 1.0000 -0.1062 5.1596 0.0000 0.0000 + 8 8 125.6675 0.0000 0.0000 0.0004 -0.2000 0.0000 16.0000 0.3115 + 1.0000 -0.2000 15.0000 1.0000 -0.1062 7.0000 0.0000 0.0000 + 1 9 83.5810 9.0383 0.0000 0.2531 -0.2000 1.0000 16.0000 0.0529 + 1.4085 -0.1113 13.3900 1.0000 -0.1436 4.5683 1.0000 0.0000 + 2 9 114.7566 0.0000 0.0000 -0.8939 0.0000 1.0000 6.0000 0.1256 + 0.1054 1.0000 0.0000 1.0000 -0.1196 5.0815 0.0000 0.0000 + 3 9 118.6999 0.0000 0.0000 -0.1042 -0.2000 1.0000 16.0000 0.1724 + 0.8280 -0.2500 15.0000 1.0000 -0.1013 5.6326 1.0000 0.0000 + 9 9 91.2220 0.0000 0.0000 -0.2538 -0.2000 0.0000 16.0000 0.2688 + 1.4651 -0.2000 15.0000 1.0000 -0.1435 4.3908 0.0000 0.0000 + 7 9 68.1705 0.0000 0.0000 0.9869 -0.2000 0.0000 16.0000 0.0100 + 0.2118 -0.2000 15.0000 1.0000 -0.2148 4.0000 0.0000 0.0000 + 21 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2 + 1 2 0.1188 1.4017 9.8545 1.1203 -1.0000 -1.0000 + 2 3 0.0299 1.3153 10.9102 0.9093 -1.0000 -1.0000 + 2 4 0.1059 1.8290 9.7818 0.9598 -1.0000 -1.0000 + 1 3 0.1156 1.8520 9.8317 1.2854 1.1352 1.0706 + 1 4 0.1447 1.8766 9.7990 1.3436 1.1885 1.1363 + 3 4 0.1048 2.0003 10.1220 1.3173 1.1096 1.0206 + 1 5 0.1408 1.8161 9.9393 1.7986 1.3021 1.4031 + 2 5 0.0895 1.6239 10.0104 1.4640 -1.0000 -1.0000 + 3 5 0.2250 1.7911 10.2423 1.4546 1.4011 -1.0000 + 4 5 0.1505 1.9000 10.5104 1.8000 1.4000 -1.0000 + 1 6 0.1071 1.6243 11.0402 1.3176 -1.0000 -1.0000 + 2 6 0.0431 1.7204 10.3632 0.5386 -1.0000 -1.0000 + 1 7 0.1204 1.6025 13.6892 1.8982 -1.0000 -1.0000 + 2 7 0.0920 1.6015 11.1362 1.7404 -1.0000 -1.0000 + 3 7 0.1042 2.0014 10.3651 1.5000 -1.0000 -1.0000 + 4 7 0.1000 2.0294 12.2593 1.5743 -1.0000 -1.0000 + 7 8 0.1847 2.1006 11.0261 1.7524 -1.0000 -1.0000 + 1 9 0.0800 1.7085 10.0895 1.5504 1.4005 -1.0000 + 2 9 0.0366 1.7306 11.1019 1.2270 -1.0000 -1.0000 + 3 9 0.0504 1.7959 11.7893 1.4423 -1.0000 -1.0000 + 7 9 0.1919 2.1352 12.2879 1.8319 -1.0000 -1.0000 +107 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2 + 1 1 1 72.7917 38.5829 0.7209 0.0000 0.1409 17.4509 1.0670 + 1 1 2 72.1533 14.2108 6.2512 0.0000 0.0100 0.0000 1.1022 + 2 1 2 73.2608 24.9703 3.7807 0.0000 0.1335 0.0000 3.0461 + 1 2 2 0.0000 0.0000 6.0000 0.0000 0.0000 0.0000 1.0400 + 1 2 1 0.0000 7.5000 5.0000 0.0000 0.0000 0.0000 1.0400 + 2 2 2 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400 + 1 1 3 49.6811 7.1713 4.3889 0.0000 0.7171 10.2661 1.0463 + 3 1 3 77.7473 40.1718 2.9802 -25.3063 1.6170 -46.1315 2.2503 + 1 1 4 66.1305 12.4661 7.0000 0.0000 3.0000 50.0000 1.1880 + 3 1 4 73.9544 12.4661 7.0000 0.0000 3.0000 0.0000 1.1880 + 4 1 4 64.1581 12.4661 7.0000 0.0000 3.0000 0.0000 1.1880 + 2 1 3 65.0000 13.8815 5.0583 0.0000 0.4985 0.0000 1.4900 + 2 1 4 74.2929 31.0883 2.6184 0.0000 0.0755 0.0000 1.0500 + 1 2 4 0.0000 0.0019 6.3000 0.0000 0.0000 0.0000 1.0400 + 1 3 1 73.5312 44.7275 0.7354 0.0000 3.0000 0.0000 1.0684 + 1 3 3 79.4761 36.3701 1.8943 0.0000 0.7351 67.6777 3.0000 + 1 3 4 82.4890 31.4554 0.9953 0.0000 1.6310 0.0000 1.0783 + 3 3 3 80.7324 30.4554 0.9953 0.0000 1.6310 50.0000 1.0783 + 3 3 4 84.3637 31.4554 0.9953 0.0000 1.6310 0.0000 1.0783 + 4 3 4 89.7071 31.4554 0.9953 0.0000 1.6310 0.0000 1.1519 + 1 3 2 70.1880 20.9562 0.3864 0.0000 0.0050 0.0000 1.6924 + 2 3 3 75.6935 25.0000 2.0000 0.0000 1.0000 0.0000 1.1680 + 2 3 4 75.6201 18.7919 0.9833 0.0000 0.1218 0.0000 1.0500 + 2 3 2 77.3619 4.8342 7.1628 0.0000 2.9933 0.0000 1.5948 + 1 4 1 66.0330 22.0295 1.4442 0.0000 1.6777 0.0000 1.0500 + 1 4 3 103.3204 33.0381 0.5787 0.0000 1.6777 0.0000 1.0500 + 1 4 4 104.1335 8.6043 1.6495 0.0000 1.6777 0.0000 1.0500 + 3 4 3 74.1978 42.1786 1.7845 -18.0069 1.6777 0.0000 1.0500 + 3 4 4 74.8600 43.7354 1.1572 -0.9193 1.6777 0.0000 1.0500 + 4 4 4 75.0538 14.8267 5.2794 0.0000 1.6777 0.0000 1.0500 + 1 4 2 69.1106 25.5067 1.1003 0.0000 0.0222 0.0000 1.0369 + 2 4 3 81.3686 40.0712 2.2396 0.0000 0.0222 0.0000 1.0369 + 2 4 4 83.0104 43.4766 1.5328 0.0000 0.0222 0.0000 1.0500 + 2 4 2 70.8687 12.0168 5.0132 0.0000 0.0222 0.0000 1.1243 + 1 2 3 0.0000 25.0000 3.0000 0.0000 1.0000 0.0000 1.0400 + 1 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 + 1 2 5 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 + 3 2 3 0.0000 4.4124 2.5758 0.0000 0.0000 0.0000 2.9884 + 3 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 + 4 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 + 2 2 3 0.0000 15.0000 2.2970 0.0000 0.0000 0.0000 1.3268 + 2 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 + 1 1 5 74.4180 33.4273 1.7018 0.1463 0.5000 0.0000 1.6178 + 1 5 1 79.7037 28.2036 1.7073 0.1463 0.5000 0.0000 1.6453 + 2 1 5 63.3289 29.4225 2.1326 0.0000 0.5000 0.0000 3.0000 + 1 5 2 85.9449 38.3109 1.2492 0.0000 0.5000 0.0000 1.1000 + 1 5 5 85.6645 40.0000 2.9274 0.1463 0.5000 0.0000 1.3830 + 2 5 2 83.8555 5.1317 0.4377 0.0000 0.5000 0.0000 3.0000 + 2 5 5 97.0064 32.1121 2.0242 0.0000 0.5000 0.0000 2.8568 + 3 5 3 81.0957 22.5308 7.4511 -2.3089 2.8609 0.0000 2.0914 + 1 5 3 70.0000 35.0000 3.4223 0.0000 1.3550 0.0000 1.2002 + 1 3 5 58.9977 36.2016 1.7948 0.0000 0.4304 0.0000 3.0000 + 3 3 5 83.9753 31.0715 3.5590 0.0000 0.8161 0.0000 1.1776 + 2 3 5 90.0000 17.5000 3.5000 0.0000 1.9770 0.0000 3.0000 + 1 1 6 74.0446 35.8484 6.6125 0.0000 0.9453 0.0000 3.0000 + 6 1 6 77.8443 49.0744 5.9913 0.0000 0.7835 0.0000 2.3020 + 1 6 1 0.0000 19.9962 3.2299 0.0000 2.1012 0.0000 1.1537 + 1 6 6 0.0000 25.0000 1.0000 0.0000 1.0000 0.0000 1.0400 + 6 1 2 69.6421 10.0000 2.0000 0.0000 1.0000 0.0000 1.0400 + 3 1 6 70.0000 35.0000 2.0000 0.0000 1.0000 0.0000 1.2500 + 5 1 6 70.0000 35.0000 3.4223 0.0000 1.3550 0.0000 1.2002 + 1 1 7 47.5496 27.7661 4.1587 0.0000 0.1071 0.0000 2.7036 + 7 1 7 32.1368 20.4375 5.6452 0.0000 0.1000 0.0000 1.0500 + 1 7 7 45.9456 1.0000 0.2000 0.0000 0.9740 0.0000 2.9993 + 1 7 1 37.5291 7.4679 1.6697 0.0000 1.0031 0.0000 2.2937 + 2 1 7 31.8742 14.6779 8.0000 0.0000 0.1000 0.0000 1.5559 + 1 7 2 80.6353 1.0000 0.2000 0.5000 1.2901 0.0000 1.1404 + 1 2 7 0.0000 1.0000 0.3609 0.0000 0.2947 0.0000 2.6479 + 2 7 2 115.2319 50.0000 1.6748 0.0000 0.6983 0.0000 1.1000 + 2 2 7 0.0000 34.3910 1.7927 0.0000 -0.3560 0.0000 1.7376 + 3 2 7 0.0000 48.3620 2.0000 0.0000 1.0000 0.0000 1.2500 + 7 2 7 0.0000 15.2364 3.1423 0.0000 0.8301 0.0000 2.2363 + 2 7 7 88.3592 6.6793 5.5369 0.0000 1.2680 0.0000 1.2982 + 7 3 7 96.8452 15.9175 8.8644 0.0000 0.4997 0.0000 1.5295 + 3 7 7 94.9741 41.1348 2.2450 0.0000 0.1218 0.0000 1.9235 + 3 3 7 88.7743 46.3505 1.2281 0.0000 0.6601 0.0000 1.7101 + 3 7 3 54.6586 42.2173 0.5000 0.0000 0.3706 0.0000 1.3157 + 1 7 3 89.0446 31.3538 3.2706 0.0000 2.2596 0.0000 1.1575 + 1 3 7 88.1962 49.8841 9.8946 0.0000 3.6749 0.0000 1.1000 + 3 1 7 105.7527 28.9984 9.4291 0.0000 -0.4379 0.0000 1.1000 + 2 3 7 83.3202 43.6629 6.3865 0.0000 2.9392 0.0000 1.1266 + 2 7 3 32.0466 49.7995 4.1312 0.5000 1.4682 0.0000 1.1000 + 5 1 7 70.0000 35.0000 3.4223 0.0000 1.3550 0.0000 1.2002 + 2 7 7 180.0000 -25.0000 20.0057 0.0000 1.4000 0.0000 1.1000 + 7 2 8 0.0000 35.0000 3.0000 0.0000 0.0000 0.0000 1.0400 + 5 3 7 70.0000 10.0000 1.0000 0.0000 0.1000 0.0000 2.8838 + 1 9 1 62.5000 16.6806 0.7981 0.0000 0.9630 0.0000 1.0711 + 1 1 9 87.6241 12.6504 1.8145 0.0000 0.6154 0.0000 1.5298 + 9 1 9 100.0000 40.4895 1.6455 0.0000 0.0100 0.0000 1.7667 + 1 9 9 5.0994 3.1824 0.7016 0.0000 0.7465 0.0000 2.2665 + 3 9 3 49.6374 27.4219 1.6709 0.0000 0.0369 0.0000 2.5673 + 3 3 9 90.0000 31.1442 5.0000 0.0000 0.5686 0.0000 2.0931 + 9 3 9 42.4507 5.2354 0.5469 0.0000 1.5478 0.0000 1.0400 + 3 9 9 39.2561 2.4303 3.7193 0.0000 0.8924 0.0000 1.9950 + 2 9 2 106.3969 30.0000 0.9614 0.0000 1.9664 0.0000 2.2693 + 2 2 9 0.0000 26.3327 4.6867 0.0000 0.8177 0.0000 1.0404 + 9 2 9 0.0000 60.0000 1.8471 0.0000 0.6331 0.0000 1.8931 + 2 9 9 30.3748 1.0000 4.8528 0.0000 0.1019 0.0000 3.1660 + 2 9 9 180.0000 -27.2489 8.3752 0.0000 0.8112 0.0000 1.0004 + 1 9 2 97.5742 10.9373 2.5200 0.0000 1.8558 0.0000 1.0000 + 1 2 9 0.0000 0.2811 1.1741 0.0000 0.9136 0.0000 3.8138 + 2 1 9 84.0006 45.0000 0.6271 0.0000 3.0000 0.0000 1.0000 + 2 3 9 29.3808 16.2484 2.5832 0.5000 0.0100 0.0000 1.9017 + 1 9 3 70.0000 25.0000 1.0000 0.0000 1.0000 0.0000 1.2500 + 1 3 9 70.0000 25.0000 1.0000 0.0000 1.0000 0.0000 1.2500 + 3 1 9 70.0000 25.0000 1.0000 0.0000 1.0000 0.0000 1.2500 + 3 2 9 0.0000 7.1233 1.9895 0.5000 0.3233 0.0000 1.1000 + 55 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n + 1 1 1 1 -0.5000 53.0886 -0.1335 -6.2875 -1.9524 0.0000 0.0000 + 1 1 1 2 -0.4614 29.0459 0.2551 -4.8555 -2.7007 0.0000 0.0000 + 2 1 1 2 -0.2833 31.2867 0.2965 -4.8828 -2.4652 0.0000 0.0000 + 1 1 1 3 -0.3495 22.2142 -0.2959 -2.5000 -1.9066 0.0000 0.0000 + 2 1 1 3 0.0646 24.3195 0.6259 -3.9603 -1.0000 0.0000 0.0000 + 3 1 1 3 -0.5456 5.5756 0.8433 -5.1924 -1.0180 0.0000 0.0000 + 1 1 3 1 1.7555 27.9267 0.0072 -2.6533 -1.0000 0.0000 0.0000 + 1 1 3 2 -1.4358 36.7830 -1.0000 -8.1821 -1.0000 0.0000 0.0000 + 2 1 3 1 -1.3959 34.5053 0.7200 -2.5714 -2.1641 0.0000 0.0000 + 2 1 3 2 -2.5000 70.0597 1.0000 -3.5539 -2.9929 0.0000 0.0000 + 1 1 3 3 0.6852 11.2819 -0.4784 -2.5000 -2.1085 0.0000 0.0000 + 2 1 3 3 0.1933 80.0000 1.0000 -4.0590 -3.0000 0.0000 0.0000 + 3 1 3 1 -1.9889 76.4820 -0.1796 -3.8301 -3.0000 0.0000 0.0000 + 3 1 3 2 0.2160 72.7707 -0.7087 -4.2100 -3.0000 0.0000 0.0000 + 3 1 3 3 -2.5000 71.0772 0.2542 -3.1631 -3.0000 0.0000 0.0000 + 1 3 3 1 2.5000 -0.6002 1.0000 -3.4297 -2.8858 0.0000 0.0000 + 1 3 3 2 -2.5000 -3.3822 0.7004 -5.4467 -2.9586 0.0000 0.0000 + 2 3 3 2 2.5000 -4.0000 0.9000 -2.5000 -1.0000 0.0000 0.0000 + 1 3 3 3 1.2329 -4.0000 1.0000 -2.5000 -1.7479 0.0000 0.0000 + 2 3 3 3 0.8302 -4.0000 -0.7763 -2.5000 -1.0000 0.0000 0.0000 + 3 3 3 3 -2.5000 -4.0000 1.0000 -2.5000 -1.0000 0.0000 0.0000 + 0 1 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 0 2 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 0 2 3 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000 + 0 1 1 0 0.0000 50.0000 0.3000 -4.0000 -2.0000 0.0000 0.0000 + 0 3 3 0 0.5511 25.4150 1.1330 -5.1903 -1.0000 0.0000 0.0000 + 0 1 4 0 -2.4242 128.1636 0.3739 -6.6098 -2.0000 0.0000 0.0000 + 0 2 4 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000 + 0 3 4 0 1.4816 55.6641 0.0004 -7.0465 -2.7203 0.0000 0.0000 + 0 4 4 0 -0.3244 27.7086 0.0039 -2.8272 -2.0000 0.0000 0.0000 + 4 1 4 4 -5.5181 8.9706 0.0004 -6.1782 -2.0000 0.0000 0.0000 + 0 1 5 0 3.3423 30.3435 0.0365 -2.7171 0.0000 0.0000 0.0000 + 0 5 5 0 -0.0555 -5.0000 0.1515 -2.2056 0.0000 0.0000 0.0000 + 0 2 5 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1 1 1 6 0.5000 0.1000 0.4683 -11.5274 -1.7255 0.0000 0.0000 + 2 1 1 6 0.0000 49.3871 0.2000 -10.5765 -1.7255 0.0000 0.0000 + 6 1 1 6 -0.5000 95.4727 -0.2080 -4.8579 -1.7255 0.0000 0.0000 + 0 1 6 0 4.0000 45.8264 0.9000 -4.0000 0.0000 0.0000 0.0000 + 0 6 6 0 4.0000 45.8264 0.9000 -4.0000 0.0000 0.0000 0.0000 + 2 3 7 7 0.0000 0.0100 0.0100 -5.2275 0.0000 0.0000 0.0000 + 2 3 3 7 2.5000 8.9261 2.0000 -2.5710 -1.0000 0.0000 0.0000 + 7 3 3 7 1.8548 50.0000 0.0100 -4.2239 -1.0000 0.0000 0.0000 + 2 3 1 7 0.0654 10.5105 0.0100 -4.7886 -1.0000 0.0000 0.0000 + 1 1 1 7 0.5732 40.5542 0.7425 -3.6935 0.0000 0.0000 0.0000 + 7 1 1 7 -1.0102 40.4890 0.0100 -3.4787 0.0000 0.0000 0.0000 + 2 1 1 7 2.5000 50.0000 2.0000 -7.0766 0.0000 0.0000 0.0000 + 2 3 5 3 2.5000 2.5000 0.2237 -10.0000 -1.0000 0.0000 0.0000 + 0 3 5 0 -2.5000 50.0000 -0.5000 -10.0000 -1.0000 0.0000 0.0000 + 1 1 1 9 0.0000 5.0000 0.4000 -6.0000 0.0000 0.0000 0.0000 + 9 1 1 9 0.0000 44.3024 0.4000 -4.0000 0.0000 0.0000 0.0000 + 2 1 1 9 0.0000 21.7038 0.0100 -4.0000 0.0000 0.0000 0.0000 + 2 1 9 1 0.0000 5.2500 0.0100 -6.0000 0.0000 0.0000 0.0000 + 1 1 9 1 0.0000 5.1676 0.0100 -5.9539 0.0000 0.0000 0.0000 + 1 1 9 2 0.0000 5.1676 0.0100 -5.9539 0.0000 0.0000 0.0000 + 9 3 3 9 0.0509 30.0000 0.5000 -4.0000 0.0000 0.0000 0.0000 + 9 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1 + 3 2 3 2.1845 -2.3549 3.0582 19.1627 + 3 2 4 1.6658 -3.8907 3.0582 19.1627 + 4 2 3 1.8738 -3.5421 3.0582 19.1627 + 4 2 4 1.8075 -4.1846 3.0582 19.1627 + 3 2 5 1.5000 -2.0000 3.0582 19.1627 + 4 2 5 1.5000 -2.0000 3.0582 19.1627 + 5 2 3 1.5000 -2.0000 3.0582 19.1627 + 5 2 4 1.5000 -2.0000 3.0582 19.1627 + 5 2 5 1.5000 -2.0000 3.0582 19.1627 diff --git a/examples/reax/FC/in.FC b/examples/reax/FC/in.FC new file mode 100644 index 0000000000..fa65082045 --- /dev/null +++ b/examples/reax/FC/in.FC @@ -0,0 +1,34 @@ +# REAX potential for Nitroamines system +# ..... + +dimension 3 +boundary p p p +units real + +atom_style charge +read_data data.FC + +pair_style reax/c NULL +pair_coeff * * ffield.reax.FC C F +neighbor 2. bin +neigh_modify every 10 delay 0 check no +fix 2 all qeq/reax 1 0.0 10.0 1e-6 reax/c + +fix 1 all npt temp 100.0 100.0 10.0 iso 1.0 1. 2000.0 +timestep 0.2 +thermo_style custom step temp epair etotal press +thermo 5000 +dump 4 all xyz 5000 dumpnpt.xyz +run 50000 +unfix 1 + +fix 1 all nvt temp 100.0 100.0 100.0 + +thermo_style custom step temp epair etotal press +thermo 5000 +timestep 0.2 + +#dump 5 all xyz 5000 dumpnvt.xyz +#dump 6 all custom 5000 dumpidtype.dat id type x y z + +run 1000000 diff --git a/examples/reax/FeOH3/README b/examples/reax/FeOH3/README new file mode 100644 index 0000000000..82a6e65653 --- /dev/null +++ b/examples/reax/FeOH3/README @@ -0,0 +1,29 @@ +Disclaimer: Using these force fields for systems they +have not been explicitly trained against may produce +unrealistic results. Please see the README file in +each subdirectory for more detailed information. + +Fe/O/H + + The follow information is reproduced from: + + "Aryanpour, M.; van Duin, A. C. T.; Kubicki, + J. D. J. Phys. Chem. A 2010, 114, 6298-6307" + + - The initial force field parameters for the + Fe-Fe parameters were taken from an + earlier force field development + project on bulk-iron metal, based on + DFT-calculations on antiferromagnetic + BCC and FCC. The DFT data can + be found in Ref 31 of the above-mentioned manuscript. + The O/H parameters were taken from the ReaxFF bulk + water description. The Fe/Fe and O/H parameters were + kept fixed to these initial values, + whereas the Fe/O parameters were reoptimized + against the quantum mechanical results + presented in the above-mentioned manuscript. + + - Detailed information on the force field parameters + is given in the supporting information of the above mentioned + manuscript. diff --git a/examples/reax/FeOH3/data.FeOH3 b/examples/reax/FeOH3/data.FeOH3 new file mode 100644 index 0000000000..aa2138e862 --- /dev/null +++ b/examples/reax/FeOH3/data.FeOH3 @@ -0,0 +1,122 @@ +# FeOH3 example + +105 atoms +3 atom types + +0 25.000 xlo xhi +0 25.000 ylo yhi +0 25.000 zlo zhi + +Masses + +1 1.0080 +2 15.9994 +3 55.8450 + +Atoms + + 1 3 0.0 14.63130 11.53919 10.02566 + 2 2 0.0 14.66818 11.64433 8.31385 + 3 2 0.0 13.19732 11.59171 10.97982 + 4 2 0.0 16.09606 11.79339 10.90520 + 5 1 0.0 15.37579 11.57108 7.64798 + 6 1 0.0 13.03522 11.61430 11.93898 + 7 1 0.0 16.34568 11.57890 11.82994 + 8 3 0.0 4.23334 23.22931 22.91765 + 9 2 0.0 3.17949 22.76642 21.63236 + 10 2 0.0 3.72561 23.54563 24.52094 + 11 2 0.0 5.92362 23.49124 22.55535 + 12 1 0.0 3.33529 22.57874 20.68991 + 13 1 0.0 4.19726 23.80080 0.33508 + 14 1 0.0 6.68129 23.69266 23.13075 + 15 3 0.0 3.09410 12.02471 16.65602 + 16 2 0.0 4.53790 11.22867 16.12595 + 17 2 0.0 1.98216 12.79921 15.59862 + 18 2 0.0 2.94350 12.44420 18.32254 + 19 1 0.0 5.24401 10.77330 16.61803 + 20 1 0.0 1.10176 13.19382 15.77157 + 21 1 0.0 2.24435 12.85961 18.85529 + 22 3 0.0 11.46014 6.57998 19.54155 + 23 2 0.0 11.41247 7.36935 21.07367 + 24 2 0.0 12.10967 5.02110 19.27082 + 25 2 0.0 10.74290 7.40346 18.15014 + 26 1 0.0 11.04310 8.22526 21.35875 + 27 1 0.0 12.23932 4.47293 18.47557 + 28 1 0.0 10.67373 7.10685 17.22712 + 29 3 0.0 11.08460 12.33864 19.28104 + 30 2 0.0 11.34836 13.23119 20.73896 + 31 2 0.0 9.92831 11.10473 19.09894 + 32 2 0.0 12.09164 12.69825 17.89278 + 33 1 0.0 11.96775 13.94859 20.96031 + 34 1 0.0 9.68067 10.50031 18.37427 + 35 1 0.0 12.10206 12.31962 16.99755 + 36 3 0.0 16.30156 8.77946 9.35117 + 37 2 0.0 14.89172 7.88636 9.75359 + 38 2 0.0 16.88966 9.02164 7.73765 + 39 2 0.0 17.49737 9.08373 10.64053 + 40 1 0.0 14.48147 7.61584 10.59321 + 41 1 0.0 17.67137 9.46163 7.36999 + 42 1 0.0 18.17147 9.79838 10.64156 + 43 3 0.0 5.13212 13.69884 22.13154 + 44 2 0.0 5.48279 12.35370 23.11195 + 45 2 0.0 5.09394 13.69454 20.44390 + 46 2 0.0 4.66841 15.19478 22.89478 + 47 1 0.0 5.62303 12.19015 24.06195 + 48 1 0.0 4.81388 14.30156 19.73513 + 49 1 0.0 4.45081 16.06980 22.52921 + 50 3 0.0 20.66764 3.98511 5.60363 + 51 2 0.0 19.99184 2.40263 5.50286 + 52 2 0.0 20.51708 5.02486 6.95773 + 53 2 0.0 21.60880 4.57878 4.24996 + 54 1 0.0 20.00878 1.72191 4.80697 + 55 1 0.0 20.82035 5.93286 7.13931 + 56 1 0.0 22.07480 5.42038 4.11310 + 57 3 0.0 8.85743 19.34284 21.52754 + 58 2 0.0 7.27070 20.01992 21.47027 + 59 2 0.0 9.69182 18.97544 22.97169 + 60 2 0.0 9.65070 18.93927 20.02944 + 61 1 0.0 6.71593 20.32474 20.72955 + 62 1 0.0 10.56063 18.57499 23.16295 + 63 1 0.0 10.51934 18.54777 19.83721 + 64 3 0.0 23.51972 10.47305 17.25322 + 65 2 0.0 23.97098 11.96260 18.04948 + 66 2 0.0 24.54307 9.59907 16.22117 + 67 2 0.0 21.90294 9.84477 17.50180 + 68 1 0.0 23.46396 12.52267 18.66351 + 69 1 0.0 24.45997 8.77863 15.69939 + 70 1 0.0 21.46999 9.04903 17.14619 + 71 3 0.0 5.60291 10.17273 2.44803 + 72 2 0.0 7.16694 9.77649 3.07411 + 73 2 0.0 4.24384 10.54236 3.41008 + 74 2 0.0 5.39786 10.28750 0.72616 + 75 1 0.0 8.00942 9.55137 2.64434 + 76 1 0.0 3.31957 10.78047 3.20702 + 77 1 0.0 4.62129 10.42132 0.15716 + 78 3 0.0 16.37311 9.22286 18.09708 + 79 2 0.0 15.78190 8.64503 16.57376 + 80 2 0.0 16.64835 8.23357 19.45928 + 81 2 0.0 16.63400 10.94106 18.29447 + 82 1 0.0 15.62322 9.10143 15.72854 + 83 1 0.0 16.95513 8.40601 20.36893 + 84 1 0.0 16.95257 11.45993 19.05240 + 85 3 0.0 5.28764 18.69912 13.31319 + 86 2 0.0 5.98620 20.03778 12.47788 + 87 2 0.0 5.53460 18.35154 14.97223 + 88 2 0.0 4.20516 17.64051 12.43642 + 89 1 0.0 5.91944 20.34771 11.55794 + 90 1 0.0 5.23156 17.63037 15.55409 + 91 1 0.0 3.72069 16.84340 12.70885 + 92 3 0.0 14.77099 20.78362 11.41422 + 93 2 0.0 14.16229 20.18810 9.91169 + 94 2 0.0 15.97692 21.98487 11.56211 + 95 2 0.0 14.12859 20.12000 12.89882 + 96 1 0.0 13.48968 19.51852 9.69561 + 97 1 0.0 16.41268 22.41296 12.32187 + 98 1 0.0 14.32168 20.31720 13.83061 + 99 3 0.0 1.41350 6.47339 10.98887 + 100 2 0.0 3.11373 6.73061 10.88875 + 101 2 0.0 0.51986 6.36995 12.45155 + 102 2 0.0 0.51098 6.26826 9.49521 + 103 1 0.0 3.72376 6.83273 10.13691 + 104 1 0.0 24.57790 6.21134 12.64347 + 105 1 0.0 24.56896 6.08899 9.34052 diff --git a/examples/reax/FeOH3/ffield.reax.Fe_O_C_H b/examples/reax/FeOH3/ffield.reax.Fe_O_C_H new file mode 100644 index 0000000000..c3b46afec3 --- /dev/null +++ b/examples/reax/FeOH3/ffield.reax.Fe_O_C_H @@ -0,0 +1,160 @@ +Reactive MD-force field: Fe/O/water: Aryanpour, M.; van Duin, A. C. T.; Kubicki, J. D. J. Phys. Chem. A 2010, 114, 6298-6307 + 39 ! Number of general parameters + 50.0000 !Overcoordination parameter + 9.5469 !Overcoordination parameter + 1.6725 !Valency angle conjugation parameter + 1.7224 !Triple bond stabilisation parameter + 6.8702 !Triple bond stabilisation parameter + 60.4850 !C2-correction + 1.0588 !Undercoordination parameter + 4.6000 !Triple bond stabilisation parameter + 12.1176 !Undercoordination parameter + 13.3056 !Undercoordination parameter + -55.1978 !Triple bond stabilization energy + 0.0000 !Lower Taper-radius + 10.0000 !Upper Taper-radius + 2.8793 !Not used + 33.8667 !Valency undercoordination + 6.0891 !Valency angle/lone pair parameter + 1.0563 !Valency angle + 2.0384 !Valency angle parameter + 6.1431 !Not used + 6.9290 !Double bond/angle parameter + 0.3989 !Double bond/angle parameter: overcoord + 3.9954 !Double bond/angle parameter: overcoord + -2.4837 !Not used + 5.7796 !Torsion/BO parameter + 10.0000 !Torsion overcoordination + 1.9487 !Torsion overcoordination + -1.2327 !Conjugation 0 (not used) + 2.1645 !Conjugation + 1.5591 !vdWaals shielding + 0.1000 !Cutoff for bond order (*100) + 1.7602 !Valency angle conjugation parameter + 0.6991 !Overcoordination parameter + 50.0000 !Overcoordination parameter + 1.8512 !Valency/lone pair parameter + 0.5000 !Not used + 20.0000 !Not used + 5.0000 !Molecular energy (not used) + 0.0000 !Molecular energy (not used) + 0.7903 !Valency angle conjugation parameter + 4 ! Nr of atoms; cov.r; valency;a.m;Rvdw;Evdw;gammaEEM;cov.r2;# + alfa;gammavdW;valency;Eunder;Eover;chiEEM;etaEEM;n.u. + cov r3;Elp;Heat inc.;n.u.;n.u.;n.u.;n.u. + ov/un;val1;n.u.;val3,vval4 + C 1.3817 4.0000 12.0000 1.8903 0.1838 0.9000 1.1341 4.0000 + 9.7559 2.1346 4.0000 34.9350 79.5548 5.9666 7.0000 0.0000 + 1.2114 0.0000 202.6057 8.9539 34.9289 13.5366 0.8563 0.0000 + -2.8983 2.5000 1.0564 4.0000 2.9663 0.0000 0.0000 0.0000 + H 0.8930 1.0000 1.0080 1.3550 0.0930 0.8203 -0.1000 1.0000 + 8.2230 33.2894 1.0000 0.0000 121.1250 3.7248 9.6093 1.0000 + -0.1000 0.0000 61.6606 3.0408 2.4197 0.0003 1.0698 0.0000 + -19.4571 4.2733 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000 + O 1.2450 2.0000 15.9990 2.3890 0.1000 1.0898 1.0548 6.0000 + 9.7300 13.8449 4.0000 37.5000 116.0768 8.5000 8.3122 2.0000 + 0.9049 0.4056 59.0626 3.5027 0.7640 0.0021 0.9745 0.0000 + -3.5500 2.9000 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000 + Fe 1.9506 3.0000 55.8450 2.0308 0.1274 0.7264 -1.0000 3.0000 + 11.0534 2.2637 3.0000 0.0000 18.3725 1.2457 7.3021 0.0000 + -1.2000 0.0000 66.4838 30.0000 1.0000 0.0000 0.8563 0.0000 + -16.2040 2.7917 1.0338 6.0000 2.5791 0.0000 0.0000 0.0000 + 10 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6 + pbe2;pbo3;pbo4;Etrip;pbo1;pbo2;ovcorr + 1 1 158.2004 99.1897 78.0000 -0.7738 -0.4550 1.0000 37.6117 0.4147 + 0.4590 -0.1000 9.1628 1.0000 -0.0777 6.7268 1.0000 0.0000 + 1 2 169.4760 0.0000 0.0000 -0.6083 0.0000 1.0000 6.0000 0.7652 + 5.2290 1.0000 0.0000 1.0000 -0.0500 6.9136 0.0000 0.0000 + 2 2 153.3934 0.0000 0.0000 -0.4600 0.0000 1.0000 6.0000 0.7300 + 6.2500 1.0000 0.0000 1.0000 -0.0790 6.0552 0.0000 0.0000 + 1 3 164.4303 82.6772 60.8077 -0.3739 -0.2351 1.0000 10.5036 1.0000 + 0.4475 -0.2288 7.0250 1.0000 -0.1363 4.8734 0.0000 0.0000 + 3 3 142.2858 145.0000 50.8293 0.2506 -0.1000 1.0000 29.7503 0.6051 + 0.3451 -0.1055 9.0000 1.0000 -0.1225 5.5000 1.0000 0.0000 + 2 3 160.0000 0.0000 0.0000 -0.5725 0.0000 1.0000 6.0000 0.5626 + 1.1150 1.0000 0.0000 0.0000 -0.0920 4.2790 0.0000 0.0000 + 1 4 133.0514 0.0000 0.0000 1.0000 -0.3000 1.0000 36.0000 0.0673 + 0.2350 -0.3500 15.0000 1.0000 -0.1143 4.5217 1.0000 0.0000 + 2 4 105.0054 0.0000 0.0000 -0.0717 0.0000 0.0000 6.0000 0.0505 + 0.1000 1.0000 0.0000 1.0000 -0.1216 4.5062 0.0000 0.0000 + 3 4 65.7713 0.0000 0.0000 0.1366 -0.3000 1.0000 36.0000 0.0494 + 0.9495 -0.3500 15.0000 1.0000 -0.0555 7.9897 1.0000 0.0000 + 4 4 38.7471 0.0000 0.0000 0.3595 -0.2000 0.0000 16.0000 0.2749 + 1.0000 -0.2000 15.0000 1.0000 -0.0771 6.4477 0.0000 0.0000 + 6 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2 + 1 2 0.1239 1.4004 9.8467 1.1210 -1.0000 -1.0000 + 2 3 0.0283 1.2885 10.9190 0.9215 -1.0000 -1.0000 + 1 3 0.1345 1.8422 9.7725 1.2835 1.1576 1.0637 + 1 4 0.1358 1.8293 10.0425 1.6096 -1.0000 -1.0000 + 2 4 0.0640 1.6974 11.5167 1.3517 -1.0000 -1.0000 + 3 4 0.0846 1.4284 10.0808 1.8339 -1.0000 -1.0000 + 37 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2 + 1 1 1 59.0573 30.7029 0.7606 0.0000 0.7180 6.2933 1.1244 + 1 1 2 65.7758 14.5234 6.2481 0.0000 0.5665 0.0000 1.6255 + 2 1 2 70.2607 25.2202 3.7312 0.0000 0.0050 0.0000 2.7500 + 1 2 2 0.0000 0.0000 6.0000 0.0000 0.0000 0.0000 1.0400 + 1 2 1 0.0000 3.4110 7.7350 0.0000 0.0000 0.0000 1.0400 + 2 2 2 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400 + 1 1 3 53.9517 7.8968 2.6122 0.0000 3.0000 58.6562 1.0338 + 3 1 3 76.9627 44.2852 2.4177 -25.3063 1.6334 -50.0000 2.7392 + 2 1 3 65.0000 16.3141 5.2730 0.0000 0.4448 0.0000 1.4077 + 1 3 1 72.6199 42.5510 0.7205 0.0000 2.9294 0.0000 1.3096 + 1 3 3 81.9029 32.2258 1.7397 0.0000 0.9888 68.1072 1.7777 + 3 3 3 80.7324 30.4554 0.9953 0.0000 3.0000 50.0000 1.0783 + 1 3 2 70.1101 13.1217 4.4734 0.0000 0.8433 0.0000 3.0000 + 2 3 3 75.6935 50.0000 2.0000 0.0000 1.0000 0.0000 1.1680 + 2 3 2 85.8000 9.8453 2.2720 0.0000 2.8635 0.0000 1.5800 + 1 2 3 0.0000 25.0000 3.0000 0.0000 1.0000 0.0000 1.0400 + 3 2 3 0.0000 15.0000 2.8900 0.0000 0.0000 0.0000 2.8774 + 2 2 3 0.0000 8.5744 3.0000 0.0000 0.0000 0.0000 1.0421 + 1 4 1 29.1655 3.3035 0.2000 0.0000 1.1221 0.0000 1.0562 + 1 1 4 59.8697 2.8115 1.9262 0.0000 0.7602 0.0000 1.4056 + 1 4 4 25.4591 15.9430 0.9664 0.0000 2.2242 0.0000 1.1088 + 4 1 4 88.6279 26.0015 1.0328 0.0000 0.2361 0.0000 2.0576 + 2 1 4 47.3695 16.9204 4.1052 0.0000 0.1000 0.0000 1.0050 + 2 4 2 34.1965 6.6782 6.5943 0.0000 1.3895 0.0000 1.5365 + 2 2 4 0.1000 30.0000 3.4094 0.0000 2.4379 0.0000 1.5166 + 4 2 4 0.0000 8.2994 5.7832 0.0000 2.9873 0.0000 1.7716 + 2 4 4 21.2590 6.5954 0.9951 0.0000 2.8006 0.0000 1.0000 + 2 4 4 180.0000 -6.9970 24.3956 0.0000 0.7878 0.0000 1.3672 + 1 3 4 90.0000 12.8684 1.4601 0.0000 0.8757 0.0000 1.0000 + 3 1 4 18.8567 24.3753 3.9647 0.0000 0.1000 0.0000 1.5314 + 3 4 3 79.7335 0.0100 0.1392 0.0000 0.4968 0.0000 2.1948 + 4 3 4 57.6787 4.8566 2.5768 0.0000 0.7552 0.0000 1.0000 + 2 3 4 59.4556 10.2025 0.7481 0.0000 1.4521 0.0000 1.0000 + 3 3 4 73.6721 32.6330 1.7223 0.0000 1.0221 0.0000 1.4351 + 3 4 4 65.7545 5.6268 4.0645 0.0000 1.7794 0.0000 2.6730 + 3 2 4 0.0000 4.6026 2.5343 0.0000 0.7284 0.0000 1.1051 + 2 4 3 34.0653 20.1868 4.7461 0.0000 0.1000 0.0000 1.6752 + 29 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n + 1 1 1 1 -0.2500 34.7453 0.0288 -6.3507 -1.6000 0.0000 0.0000 + 1 1 1 2 -0.2500 29.2131 0.2945 -4.9581 -2.1802 0.0000 0.0000 + 2 1 1 2 -0.2500 31.2081 0.4539 -4.8923 -2.2677 0.0000 0.0000 + 1 1 1 3 1.2799 20.7787 -0.5249 -2.5000 -1.0000 0.0000 0.0000 + 2 1 1 3 1.9159 19.8113 0.7914 -4.6995 -1.0000 0.0000 0.0000 + 3 1 1 3 -1.4477 16.6853 0.6461 -4.9622 -1.0000 0.0000 0.0000 + 1 1 3 1 0.4816 19.6316 -0.0057 -2.5000 -1.0000 0.0000 0.0000 + 1 1 3 2 1.2044 80.0000 -0.3139 -6.1481 -1.0000 0.0000 0.0000 + 2 1 3 1 -2.5000 31.0191 0.6165 -2.7733 -2.9807 0.0000 0.0000 + 2 1 3 2 -2.4875 70.8145 0.7582 -4.2274 -3.0000 0.0000 0.0000 + 1 1 3 3 -0.3566 10.0000 0.0816 -2.6110 -1.9631 0.0000 0.0000 + 2 1 3 3 -1.4383 80.0000 1.0000 -3.6877 -2.8000 0.0000 0.0000 + 3 1 3 1 -1.1390 78.0747 -0.0964 -4.5172 -3.0000 0.0000 0.0000 + 3 1 3 2 -2.5000 70.3345 -1.0000 -5.5315 -3.0000 0.0000 0.0000 + 3 1 3 3 -2.0234 80.0000 0.1684 -3.1568 -2.6174 0.0000 0.0000 + 1 3 3 1 1.1637 -17.3637 0.5459 -3.6005 -2.6938 0.0000 0.0000 + 1 3 3 2 -2.1289 12.8382 1.0000 -5.6657 -2.9759 0.0000 0.0000 + 2 3 3 2 2.5000 -22.9397 0.6991 -3.3961 -1.0000 0.0000 0.0000 + 1 3 3 3 2.5000 -25.0000 1.0000 -2.5000 -1.0000 0.0000 0.0000 + 2 3 3 3 -2.5000 -2.5103 -1.0000 -2.5000 -1.0000 0.0000 0.0000 + 3 3 3 3 -2.5000 -25.0000 1.0000 -2.5000 -1.0000 0.0000 0.0000 + 0 1 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 0 2 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 0 2 3 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000 + 0 1 1 0 0.0000 50.0000 0.3000 -4.0000 -2.0000 0.0000 0.0000 + 0 3 3 0 0.5511 25.4150 1.1330 -5.1903 -1.0000 0.0000 0.0000 + 1 1 3 3 -0.0002 20.1851 0.1601 -9.0000 -2.0000 0.0000 0.0000 + 1 3 3 1 0.0002 80.0000 -1.5000 -4.4848 -2.0000 0.0000 0.0000 + 3 1 3 3 -0.1583 20.0000 1.5000 -9.0000 -2.0000 0.0000 0.0000 + 1 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1 + 3 2 3 2.1200 -3.5800 1.4500 19.5000 diff --git a/examples/reax/FeOH3/in.FeOH3 b/examples/reax/FeOH3/in.FeOH3 new file mode 100644 index 0000000000..8b56f2a7d2 --- /dev/null +++ b/examples/reax/FeOH3/in.FeOH3 @@ -0,0 +1,23 @@ +# REAX potential for Fe/O/H system +# ..... + +units real + +atom_style charge +read_data data.FeOH3 + +pair_style reax/c lmp_control +pair_coeff * * ffield.reax.Fe_O_C_H H O Fe + +neighbor 2 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq +fix 3 all temp/berendsen 500.0 500.0 100.0 + +timestep 0.25 + +#dump 1 all atom 30 dump.reax.feoh + +run 3000 diff --git a/examples/reax/FeOH3/lmp_control b/examples/reax/FeOH3/lmp_control new file mode 100644 index 0000000000..779c7da7ec --- /dev/null +++ b/examples/reax/FeOH3/lmp_control @@ -0,0 +1,17 @@ +simulation_name FeOH3_example ! output files will carry this name + their specific ext + +tabulate_long_range 10000 ! denotes the granularity of long range tabulation, 0 means no tabulation +energy_update_freq 1 + +nbrhood_cutoff 4.5 ! near neighbors cutoff for bond calculations in A +hbond_cutoff 6.0 ! cutoff distance for hydrogen bond interactions +bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs +thb_cutoff 0.001 ! cutoff value for three body interactions + +write_freq 1 ! write trajectory after so many steps +traj_title Fe_OH3 ! (no white spaces) +atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file +atom_forces 1 ! 0: basic atom format, 1: print force on each atom in the trajectory file +atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file +bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file +angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file diff --git a/examples/reax/FeOH3/param.qeq b/examples/reax/FeOH3/param.qeq new file mode 100644 index 0000000000..f8c1b93530 --- /dev/null +++ b/examples/reax/FeOH3/param.qeq @@ -0,0 +1,3 @@ +1 3.7248 19.2186 0.8203 +2 8.5000 16.6244 1.0898 +3 1.2457 14.6042 0.7264 diff --git a/examples/reax/RDX/README b/examples/reax/RDX/README new file mode 100644 index 0000000000..2d55e448ae --- /dev/null +++ b/examples/reax/RDX/README @@ -0,0 +1,40 @@ +Disclaimer: Using these force fields for systems they +have not been explicitly trained against may produce +unrealistic results. Please see the README file in +each subdirectory for more detailed information. + +RDX/High Energy C/H/O/N: + + The follow information is reproduced from: + + "Strachan, A.; van Duin, A. C. T.; Chakraborty, D.; + Dasgupta, S.; Goddard III, W. A. Phys. Rev. Lett. + 2003, 91, 098301" + + "Strachan, A.; Kober, E.; van Duin, A. C. T.; + Oxgaard, J.; Goddard III, W. A. J. Chem. Phys. + 2005, 122, 054502" + + "Zhang, L.; van Duin, A.C.T.; Zybin, S.; + Goddard, W.A. J. Phys. Chem. B 2009, 113, 10770-10778" + + "Zhang, L.; Zybin, S.; van Duin, A.C.T.; Dasgupta, S.; + Goddard, W.A.; Kober, E. J. Phys. Chem. A. 2009, + 113, 10619-10640" + + - The parameters of the nitramine ReaxFF are based + on a large number of ab initio QM calculations. + Over 40 reactions and over 1600 equilibrated molecules + have been used; they are designed to characterize + the atomic interactions under various environments + likely and unlikely high energy each atom can encounter. + The training set contains bond breaking and compression + curves for all possible bonds, angle and torsion bending + data for all possible cases, as well as crystal + data. + + - Please see the supplemental material from + Phys. Rev. Lett. 2003, 91, 098301 + for a detailed description of the + parameterization of this force field. + diff --git a/examples/reax/RDX/data.RDX b/examples/reax/RDX/data.RDX new file mode 100644 index 0000000000..e7b327cd6b --- /dev/null +++ b/examples/reax/RDX/data.RDX @@ -0,0 +1,123 @@ +# RDX example + +105 atoms +4 atom types + +0 25.000 xlo xhi +0 25.000 ylo yhi +0 25.000 zlo zhi + +Masses + +1 1.0080 +2 12.0107 +3 15.9994 +4 14.0067 + +Atoms + + 1 2 0.0 14.70747 14.63296 9.00078 + 2 4 0.0 14.75209 14.82706 10.48551 + 3 2 0.0 16.08626 14.66861 11.14801 + 4 4 0.0 17.12170 13.78716 10.51955 + 5 2 0.0 17.04682 13.61313 9.03355 + 6 4 0.0 15.72698 13.75678 8.33970 + 7 4 0.0 13.70357 13.95851 11.17372 + 8 4 0.0 17.16997 12.43180 11.21817 + 9 4 0.0 15.13478 12.38723 8.02188 + 10 3 0.0 12.62896 13.62099 10.53217 + 11 3 0.0 13.83977 13.66206 12.42825 + 12 3 0.0 16.82023 12.33906 12.46289 + 13 3 0.0 17.66680 11.40779 10.59764 + 14 3 0.0 15.92308 11.37429 7.84061 + 15 3 0.0 13.85940 12.27085 7.82144 + 16 1 0.0 13.68156 14.38512 8.65830 + 17 1 0.0 14.86042 15.64132 8.56730 + 18 1 0.0 16.53138 15.68341 11.16029 + 19 1 0.0 15.97457 14.44920 12.22991 + 20 1 0.0 17.69011 14.41034 8.61081 + 21 1 0.0 17.57332 12.69163 8.70975 + 22 2 0.0 3.36149 0.85818 22.25391 + 23 4 0.0 4.29015 1.45411 23.26712 + 24 2 0.0 5.74921 1.45638 22.92772 + 25 4 0.0 6.29203 0.41356 21.99929 + 26 2 0.0 5.33619 24.83726 21.00015 + 27 4 0.0 3.87094 24.81178 21.31073 + 28 4 0.0 4.05868 0.83226 24.64084 + 29 4 0.0 6.98470 24.30334 22.78351 + 30 4 0.0 3.44230 23.42075 21.76753 + 31 3 0.0 2.89169 0.35364 24.93982 + 32 3 0.0 4.99347 0.89125 0.53699 + 33 3 0.0 7.50875 24.56580 23.93971 + 34 3 0.0 7.14388 23.13739 22.23984 + 35 3 0.0 4.09644 22.38053 21.35482 + 36 3 0.0 2.36102 23.28086 22.46865 + 37 1 0.0 2.40372 0.54739 22.72003 + 38 1 0.0 3.04434 1.70393 21.61188 + 39 1 0.0 5.93246 2.42528 22.42195 + 40 1 0.0 6.37424 1.54698 23.84001 + 41 1 0.0 5.43492 0.47260 20.09754 + 42 1 0.0 5.68639 23.85112 20.63130 + 43 2 0.0 5.15008 14.27075 16.08622 + 44 4 0.0 4.09420 15.20855 16.58603 + 45 2 0.0 3.92027 15.30093 18.07104 + 46 4 0.0 4.29094 14.13174 18.93110 + 47 2 0.0 5.34851 13.21298 18.40049 + 48 4 0.0 5.54406 13.09043 16.92035 + 49 4 0.0 2.75847 14.92758 15.90470 + 50 4 0.0 3.04761 13.34492 19.33408 + 51 4 0.0 4.88840 11.81712 16.39491 + 52 3 0.0 2.74084 14.40258 14.71964 + 53 3 0.0 1.65772 15.32101 16.46502 + 54 3 0.0 1.90378 13.94960 19.41349 + 55 3 0.0 3.16329 12.10774 19.70337 + 56 3 0.0 4.75708 10.79296 17.17883 + 57 3 0.0 4.57293 11.72857 15.14074 + 58 1 0.0 4.95906 13.97394 15.03430 + 59 1 0.0 6.06811 14.88424 15.99204 + 60 1 0.0 4.58442 16.12697 18.39458 + 61 1 0.0 2.91579 15.69160 18.33484 + 62 1 0.0 6.30641 13.60900 18.79230 + 63 1 0.0 5.29326 12.21519 18.88294 + 64 2 0.0 13.05017 9.27453 21.06302 + 65 4 0.0 13.22363 8.73253 19.67727 + 66 2 0.0 12.46841 9.42196 18.58256 + 67 4 0.0 11.19480 10.14168 18.90515 + 68 2 0.0 11.05337 10.66891 20.30016 + 69 4 0.0 11.78824 9.99842 21.42019 + 70 4 0.0 12.95863 7.23041 19.64978 + 71 4 0.0 9.98593 9.29169 18.52622 + 72 4 0.0 10.85140 9.08952 22.20989 + 73 3 0.0 13.15446 6.52488 20.71943 + 74 3 0.0 12.65239 6.65389 18.52986 + 75 3 0.0 10.08724 8.42350 17.56895 + 76 3 0.0 8.83919 9.52316 19.08441 + 77 3 0.0 9.58446 9.35972 22.25629 + 78 3 0.0 11.34338 8.12396 22.92120 + 79 1 0.0 13.30695 8.51270 21.82781 + 80 1 0.0 13.86236 10.01731 21.19243 + 81 1 0.0 13.15621 10.19964 18.19477 + 82 1 0.0 12.34371 8.75964 17.70106 + 83 1 0.0 11.44941 11.70333 20.26572 + 84 1 0.0 9.98790 10.83504 20.56091 + 85 2 0.0 19.51848 5.12365 5.80007 + 86 4 0.0 19.97495 6.54940 5.74510 + 87 2 0.0 20.89012 6.92320 4.61959 + 88 4 0.0 21.76730 5.87657 4.00380 + 89 2 0.0 21.28205 4.46126 4.07818 + 90 4 0.0 20.37198 4.05135 5.19524 + 91 4 0.0 20.56721 6.97708 7.08440 + 92 4 0.0 23.19172 5.98569 4.53905 + 93 4 0.0 21.14957 3.30814 6.27705 + 94 3 0.0 20.17218 6.39776 8.17469 + 95 3 0.0 21.37277 7.99145 7.13448 + 96 3 0.0 23.63632 7.13187 4.95003 + 97 3 0.0 23.98190 4.96020 4.47319 + 98 3 0.0 22.22095 2.65104 5.95961 + 99 3 0.0 20.67169 3.24305 7.48024 + 100 1 0.0 19.18861 4.84621 6.82250 + 101 1 0.0 18.56668 5.09719 5.23312 + 102 1 0.0 20.22614 7.26910 3.80257 + 103 1 0.0 21.46600 7.84127 4.85745 + 104 1 0.0 20.69928 4.30046 3.14942 + 105 1 0.0 22.11866 3.74259 3.95659 diff --git a/examples/reax/RDX/ffield.reax.rdx b/examples/reax/RDX/ffield.reax.rdx new file mode 100644 index 0000000000..84e22bba68 --- /dev/null +++ b/examples/reax/RDX/ffield.reax.rdx @@ -0,0 +1,156 @@ +Reactive MD-force field nitramines (RDX/HMX/TATB/PETN): Strachan, A.; et al. Phys. Rev. Lett. 2003, 91, 098301 + 39 ! Number of general parameters + 50.0000 !Overcoordination parameter + 9.4514 !Overcoordination parameter + 30.0000 !Valency angle conjugation parameter + 216.4305 !Triple bond stabilisation parameter + 12.4838 !Triple bond stabilisation parameter + 0.0000 !C2-correction + 1.0701 !Undercoordination parameter + 7.5000 !Triple bond stabilisation parameter + 11.9083 !Undercoordination parameter + 13.3822 !Undercoordination parameter + -10.4637 !Triple bond stabilization energy + 0.0000 !Lower Taper-radius + 10.0000 !Upper Taper-radius + 2.8793 !Not used + 33.8667 !Valency undercoordination + 3.5895 !Valency angle/lone pair parameter + 1.0563 !Valency angle + 2.0384 !Valency angle parameter + 6.1431 !Not used + 6.9290 !Double bond/angle parameter + 0.0283 !Double bond/angle parameter: overcoord + 0.0570 !Double bond/angle parameter: overcoord + -2.4837 !Not used + 5.8374 !Torsion/BO parameter + 10.0000 !Torsion overcoordination + 1.8820 !Torsion overcoordination + -1.2327 !Conjugation 0 (not used) + 2.1861 !Conjugation + 1.5591 !vdWaals shielding + 0.0100 !Cutoff for bond order (*100) + 5.2216 !Valency angle conjugation parameter + 3.4021 !Overcoordination parameter + 38.5241 !Overcoordination parameter + 2.1533 !Valency/lone pair parameter + 0.5000 !Not used + 20.0000 !Not used + 5.0000 !Molecular energy (not used) + 2.0000 !Version number + 6.5560 !Valency angle conjugation parameter + 4 ! Nr of atoms; cov.r; valency;a.m;Rvdw;Evdw;gammaEEM;cov.r2;# + alfa;gammavdW;valency;Eunder;Eover;chiEEM;etaEEM;n.u. + cov r3;Elp;Heat inc.;n.u.;n.u.;n.u.;n.u. + ov/un;val1;n.u.;val3,vval4 + C 1.3742 4.0000 12.0000 1.9684 0.1723 0.8712 1.2385 4.0000 + 9.4606 2.1346 4.0000 31.0823 79.5548 5.7254 6.9235 0.0000 + 1.2104 0.0000 183.7012 5.7419 33.3951 11.9957 0.8563 0.0000 + -2.8983 2.5000 1.0564 4.0000 2.9663 0.0000 0.0000 0.0000 + H 0.6867 1.0000 1.0080 1.3525 0.0616 0.8910 -0.1000 1.0000 + 9.3858 5.0013 1.0000 0.0000 121.1250 3.8446 10.0839 1.0000 + -0.1000 0.0000 58.4228 3.8461 3.2540 1.0000 1.0698 0.0000 + -15.7683 2.1504 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000 + O 1.3142 2.0000 15.9990 1.9741 0.0880 0.8712 1.1139 6.0000 + 10.2186 7.7719 4.0000 29.5271 116.0768 8.5000 7.1412 2.0000 + 0.9909 14.9473 69.2812 9.1371 1.6258 0.1863 0.9745 0.0000 + -3.5965 2.5000 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000 + N 1.2450 3.0000 14.0000 1.9951 0.1088 1.0512 1.1911 5.0000 + 9.9303 7.8431 4.0000 32.4758 100.0000 6.7768 6.8035 2.0000 + 1.0636 0.1045 128.0119 2.1604 2.9464 2.5181 0.9745 0.0000 + -4.0959 2.0047 1.0183 4.0000 2.8793 0.0000 0.0000 0.0000 + 10 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6 + pbe2;pbo3;pbo4;Etrip;pbo1;pbo2;ovcorr + 1 1 141.9346 113.4487 67.6027 0.1554 -0.3045 1.0000 30.4515 0.4283 + 0.0801 -0.2113 8.5395 1.0000 -0.0933 6.6967 1.0000 0.0000 + 1 2 163.6889 0.0000 0.0000 -0.4525 0.0000 1.0000 6.0000 0.5921 + 12.1053 1.0000 0.0000 1.0000 -0.0097 8.6351 0.0000 0.0000 + 2 2 169.8421 0.0000 0.0000 -0.3591 0.0000 1.0000 6.0000 0.7503 + 9.3119 1.0000 0.0000 1.0000 -0.0169 5.9406 0.0000 0.0000 + 1 3 164.0476 117.4881 72.1261 -0.6031 -0.1795 1.0000 14.9755 0.5413 + 1.2626 -0.3063 7.0000 1.0000 -0.1588 4.5000 0.0000 0.0000 + 3 3 110.4748 155.6441 40.0000 0.1150 -0.1054 1.0000 28.5221 0.2000 + 0.9590 -0.2635 8.5715 1.0000 -0.1007 6.8548 1.0000 0.0000 + 1 4 130.7147 175.2276 97.2523 -0.0368 -0.4942 1.0000 26.7545 0.5133 + 0.3296 -0.3653 7.0000 1.0000 -0.1171 5.1025 1.0000 0.0000 + 3 4 85.4950 114.0081 70.1453 0.5778 -0.1070 1.0000 16.6611 0.2339 + 0.3474 -0.1948 8.3762 1.0000 -0.1089 5.8148 1.0000 0.0000 + 4 4 157.7518 67.1322 160.9732 -0.5869 -0.1824 1.0000 12.0000 0.7136 + 0.8204 -0.1657 10.6490 1.0000 -0.0967 4.5976 1.0000 0.0000 + 2 3 224.3076 0.0000 0.0000 -0.6280 0.0000 1.0000 6.0000 1.0000 + 5.0050 1.0000 0.0000 1.0000 -0.0512 5.1982 0.0000 0.0000 + 2 4 212.1772 0.0000 0.0000 -0.3585 0.0000 1.0000 6.0000 0.3316 + 10.4316 1.0000 0.0000 1.0000 -0.0658 6.4545 0.0000 0.0000 + 6 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2 + 1 2 0.0464 1.8296 10.1311 1.0029 -1.0000 -1.0000 + 2 3 0.0375 1.7275 10.8037 0.8813 -1.0000 -1.0000 + 2 4 0.0509 1.7672 10.4261 0.9990 -1.0000 -1.0000 + 1 3 0.1036 1.8869 9.5668 1.3590 1.1099 1.1534 + 1 4 0.1971 1.7356 10.0734 1.2754 1.2113 1.1172 + 3 4 0.0535 1.6709 10.8180 1.2968 1.1416 1.0167 + 42 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2 + 1 1 1 74.0317 32.2712 0.9501 0.0000 0.1780 10.5736 1.0400 + 1 1 2 70.6558 14.3658 5.3224 0.0000 0.0058 0.0000 1.0400 + 2 1 2 76.7339 14.4217 3.3631 0.0000 0.0127 0.0000 1.0400 + 1 2 2 0.0000 0.0000 6.0000 0.0000 0.0000 0.0000 1.0400 + 1 2 1 0.0000 3.4110 7.7350 0.0000 0.0000 0.0000 1.0400 + 2 2 2 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400 + 1 1 3 65.3104 6.3897 7.5000 0.0000 0.2000 10.0000 1.8525 + 3 1 3 71.9855 28.5708 6.4252 0.0000 0.2000 0.0000 1.8525 + 1 1 4 65.8892 45.0000 1.6598 0.0000 0.2000 10.0000 1.8525 + 3 1 4 73.1057 25.8227 4.2145 0.0000 0.2000 0.0000 1.8525 + 4 1 4 65.8759 40.9838 2.4369 0.0000 0.2000 0.0000 1.8525 + 2 1 3 56.3039 17.3681 5.3095 0.0000 0.9110 0.0000 1.0400 + 2 1 4 71.5505 11.1820 3.7129 0.0000 0.9110 0.0000 1.0400 + 1 2 4 0.0000 0.0019 6.3000 0.0000 0.0000 0.0000 1.0400 + 1 3 1 72.3642 37.8942 1.1566 0.0000 0.7472 0.0000 1.2639 + 1 3 3 90.0000 45.0000 0.5719 0.0000 0.7472 0.0000 1.2639 + 1 3 4 70.4313 14.4055 7.1593 0.0000 0.7472 0.0000 1.2639 + 3 3 3 83.8833 23.3345 2.3433 -10.0000 0.7472 0.0000 1.2639 + 3 3 4 84.0407 45.0000 1.0695 0.0000 0.7472 0.0000 1.2639 + 4 3 4 73.9966 24.4410 5.2760 0.0000 0.7472 0.0000 1.2639 + 1 3 2 89.1394 37.0874 0.3849 0.0000 3.0000 0.0000 1.2618 + 2 3 3 80.7068 5.0854 5.7151 0.0000 3.0000 0.0000 1.2618 + 2 3 4 76.0238 45.0000 0.8637 0.0000 3.0000 0.0000 1.2618 + 2 3 2 82.3474 13.5165 3.4896 0.0000 0.3596 0.0000 1.3307 + 1 4 1 68.4330 19.3525 2.1625 0.0000 1.7325 0.0000 1.0440 + 1 4 3 86.2893 37.5587 1.2660 0.0000 1.7325 0.0000 1.0440 + 1 4 4 74.2404 12.0547 7.5000 0.0000 1.7325 0.0000 1.0440 + 3 4 3 78.5566 43.8492 1.3351 -26.1471 1.7325 40.0000 1.0440 + 3 4 4 77.4239 33.7297 1.7944 -0.9193 1.7325 0.0000 1.0440 + 4 4 4 64.9107 17.5558 7.5000 0.0000 1.7325 0.0000 1.0440 + 1 4 2 90.0000 32.0540 0.7195 0.0000 0.5355 0.0000 2.5279 + 2 4 3 84.1185 45.0000 1.3826 0.0000 0.5355 0.0000 2.5279 + 2 4 4 78.7133 24.6250 3.8202 0.0000 0.5355 0.0000 2.5279 + 2 4 2 56.3036 14.1532 3.3914 0.0000 0.2000 0.0000 2.1689 + 1 2 3 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 + 1 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 + 1 2 5 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 + 3 2 3 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 + 3 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 + 4 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 + 2 2 3 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 + 2 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 + 17 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n + 1 1 1 1 0.0000 48.4194 0.3163 -8.6506 -1.7255 0.0000 0.0000 + 1 1 1 2 0.0000 63.3484 0.2210 -8.8401 -1.8081 0.0000 0.0000 + 2 1 1 2 0.0000 45.2741 0.4171 -6.9800 -1.2359 0.0000 0.0000 + 0 1 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 0 2 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 0 1 3 0 -0.0002 85.8794 0.3236 -3.8134 -2.0000 0.0000 0.0000 + 0 2 3 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000 + 0 3 3 0 -0.9667 116.4743 0.0002 -4.9422 0.0000 0.0000 0.0000 + 0 1 4 0 -0.0069 150.0000 0.4891 -7.4921 -2.0000 0.0000 0.0000 + 0 2 4 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000 + 0 3 4 0 1.6745 56.6301 -0.0008 -4.5064 -2.0000 0.0000 0.0000 + 0 4 4 0 1.1253 75.3447 0.0080 -9.0000 -2.0000 0.0000 0.0000 + 0 1 1 0 0.0930 18.5962 0.0002 -9.0000 -1.0000 0.0000 0.0000 + 4 1 4 4 -2.0000 20.8732 -1.5000 -9.0000 -2.0000 0.0000 0.0000 + 1 1 3 3 -0.0002 21.5452 0.1727 -9.0000 -2.0000 0.0000 0.0000 + 1 3 3 1 0.0002 79.3777 -1.5000 -5.2139 -2.0000 0.0000 0.0000 + 3 1 3 3 -1.3476 22.4932 1.5000 -9.0000 -2.0000 0.0000 0.0000 + 4 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1 + 3 2 3 2.0000 -5.0000 3.0000 3.0000 + 3 2 4 1.7753 -5.0000 3.0000 3.0000 + 4 2 3 1.3884 -5.0000 3.0000 3.0000 + 4 2 4 1.6953 -4.0695 3.0000 3.0000 diff --git a/examples/reax/RDX/in.RDX b/examples/reax/RDX/in.RDX new file mode 100644 index 0000000000..67d6145787 --- /dev/null +++ b/examples/reax/RDX/in.RDX @@ -0,0 +1,23 @@ +# REAX potential for high energy CHON systems +# ..... + +units real + +atom_style charge +read_data data.RDX + +pair_style reax/c lmp_control +pair_coeff * * ffield.reax.rdx H C O N + +neighbor 2 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq +fix 3 all temp/berendsen 500.0 500.0 100.0 + +timestep 0.25 + +#dump 1 all atom 30 dump.reax.rdx + +run 3000 diff --git a/examples/reax/RDX/lmp_control b/examples/reax/RDX/lmp_control new file mode 100644 index 0000000000..c729255b45 --- /dev/null +++ b/examples/reax/RDX/lmp_control @@ -0,0 +1,17 @@ +simulation_name RDX_example ! output files will carry this name + their specific ext + +tabulate_long_range 10000 ! denotes the granularity of long range tabulation, 0 means no tabulation +energy_update_freq 1 + +nbrhood_cutoff 4.5 ! near neighbors cutoff for bond calculations in A +hbond_cutoff 6.0 ! cutoff distance for hydrogen bond interactions +bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs +thb_cutoff 0.001 ! cutoff value for three body interactions + +write_freq 1 ! write trajectory after so many steps +traj_title RDX ! (no white spaces) +atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file +atom_forces 1 ! 0: basic atom format, 1: print force on each atom in the trajectory file +atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file +bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file +angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file diff --git a/examples/reax/RDX/param.qeq b/examples/reax/RDX/param.qeq new file mode 100644 index 0000000000..e515b3a7b1 --- /dev/null +++ b/examples/reax/RDX/param.qeq @@ -0,0 +1,4 @@ +1 3.8446 20.1678 0.8910 +2 5.7254 13.8470 0.8712 +3 8.5000 14.2824 0.8712 +4 6.7768 13.6070 1.0512 diff --git a/examples/reax/VOH/README b/examples/reax/VOH/README new file mode 100644 index 0000000000..8bde01db80 --- /dev/null +++ b/examples/reax/VOH/README @@ -0,0 +1,21 @@ +Disclaimer: Using these force fields for systems they +have not been explicitly trained against may produce +unrealistic results. Please see the README file in +each subdirectory for more detailed information. + +V/O + The follow information is reproduced from: + + "Chenoweth, K.; van Duin A.C.T.; Persson, P.; + Cheng M.J.; Oxgaard, J.; Goddard W.A. + J. Phys. Chem. C, 2008, 112, 14645-14654." + + - The ReaxFF force field parameters have been fit + to a large quantum mechanics (QM) training set containing over 700 + structures and energetics related to bond dissociations, angle + and dihedral distortions, and reactions between hydrocarbons + and vanadium oxide clusters. In addition, the training set + contains charge distributions for small vanadium oxide clusters + and the stabilities of condensed-phase systems + including V2O5, VO2, and V2O3 in addition to metallic V (V0). + diff --git a/examples/reax/VOH/data.VOH b/examples/reax/VOH/data.VOH new file mode 100644 index 0000000000..c093705adc --- /dev/null +++ b/examples/reax/VOH/data.VOH @@ -0,0 +1,118 @@ +# VOH example + +100 atoms +4 atom types + +0 25.000 xlo xhi +0 25.000 ylo yhi +0 25.000 zlo zhi + +Masses + +1 1.0080 +2 12.0107 +3 15.9994 +4 50.9415 + +Atoms + + 1 2 0.0 12.35333 12.56112 11.08925 + 2 4 0.0 12.32916 12.62071 13.13099 + 3 3 0.0 14.09425 12.56218 13.76130 + 4 3 0.0 11.42814 11.10330 13.76732 + 5 3 0.0 11.63260 13.89286 13.64097 + 6 1 0.0 10.61647 11.29221 14.30535 + 7 1 0.0 14.38026 13.34626 14.29055 + 8 1 0.0 11.32479 12.58820 10.70253 + 9 1 0.0 12.90918 13.42567 10.69612 + 10 1 0.0 12.84043 11.63643 10.74688 + 11 2 0.0 0.93670 23.74637 24.45218 + 12 4 0.0 2.18151 24.36876 0.94725 + 13 3 0.0 3.93452 24.44779 0.28384 + 14 3 0.0 2.13668 23.10529 2.33362 + 15 3 0.0 1.76108 0.74666 1.48323 + 16 1 0.0 1.82070 23.45305 3.20745 + 17 1 0.0 4.35555 0.34186 0.31083 + 18 1 0.0 24.90472 23.68735 24.82586 + 19 1 0.0 0.97611 24.45631 23.61244 + 20 1 0.0 1.24583 22.75250 24.09589 + 21 2 0.0 2.25730 12.18969 18.74792 + 22 4 0.0 0.67140 13.31162 19.37385 + 23 3 0.0 0.71106 13.43250 21.24545 + 24 3 0.0 24.08603 12.44025 18.87949 + 25 3 0.0 0.70486 14.71920 18.75808 + 26 1 0.0 23.49516 12.95430 18.26686 + 27 1 0.0 0.79723 14.34808 21.60818 + 28 1 0.0 2.24383 12.10285 17.65239 + 29 1 0.0 3.19860 12.66607 19.06030 + 30 1 0.0 2.20214 11.18299 19.18774 + 31 2 0.0 9.32237 8.16220 23.74501 + 32 4 0.0 9.41775 7.26178 21.91463 + 33 3 0.0 8.54752 8.34565 20.65588 + 34 3 0.0 8.50942 5.62151 22.00137 + 35 3 0.0 10.87539 7.02683 21.48455 + 36 1 0.0 9.06507 4.82324 21.80615 + 37 1 0.0 9.11458 8.67119 19.91477 + 38 1 0.0 9.82196 7.53487 24.49616 + 39 1 0.0 9.81855 9.14254 23.70532 + 40 1 0.0 8.27176 8.30387 24.03831 + 41 2 0.0 9.10113 13.98748 23.44281 + 42 4 0.0 8.84954 12.89163 21.73780 + 43 3 0.0 10.01387 13.54293 20.42005 + 44 3 0.0 7.08992 13.11522 21.12954 + 45 3 0.0 9.12937 11.39982 21.99065 + 46 1 0.0 6.55309 12.28287 21.08224 + 47 1 0.0 10.67858 12.89258 20.08249 + 48 1 0.0 8.42108 13.62252 24.22498 + 49 1 0.0 10.13926 13.89766 23.79639 + 50 1 0.0 8.88118 15.04646 23.24289 + 51 2 0.0 17.73225 3.40708 8.28945 + 52 4 0.0 18.49877 5.29835 8.37599 + 53 3 0.0 19.48472 5.62627 6.81505 + 54 3 0.0 19.66498 5.40961 9.84118 + 55 3 0.0 17.38120 6.34466 8.51889 + 56 1 0.0 19.41208 6.07779 10.52927 + 57 1 0.0 19.15960 6.37609 6.25924 + 58 1 0.0 17.15579 3.19557 9.20103 + 59 1 0.0 17.07197 3.31049 7.41454 + 60 1 0.0 18.54903 2.67524 8.20436 + 61 2 0.0 5.18346 20.97409 24.28840 + 62 4 0.0 7.06396 20.17968 24.34847 + 63 3 0.0 7.63220 19.82889 22.59578 + 64 3 0.0 7.00272 18.55243 0.28036 + 65 3 0.0 8.05085 21.13715 0.03620 + 66 1 0.0 7.56109 18.51690 1.09952 + 67 1 0.0 8.44257 20.31624 22.30833 + 68 1 0.0 4.83239 21.17976 0.30904 + 69 1 0.0 5.19182 21.91237 23.71419 + 70 1 0.0 4.49282 20.26573 23.80772 + 71 2 0.0 21.82701 12.79861 20.63056 + 72 4 0.0 21.27646 11.09990 19.63611 + 73 3 0.0 19.52930 10.64327 20.13923 + 74 3 0.0 22.41924 9.70346 20.14638 + 75 3 0.0 21.34556 11.30206 18.11274 + 76 1 0.0 22.94464 9.30084 19.40876 + 77 1 0.0 18.86743 10.62817 19.40629 + 78 1 0.0 22.85378 13.07853 20.35349 + 79 1 0.0 21.14666 13.62206 20.37063 + 80 1 0.0 21.78702 12.62668 21.71522 + 81 2 0.0 4.84801 10.63893 5.85720 + 82 4 0.0 2.99668 11.06158 5.10490 + 83 3 0.0 3.09505 11.09458 3.23258 + 84 3 0.0 2.48053 12.76555 5.69567 + 85 3 0.0 1.96195 10.01780 5.55634 + 86 1 0.0 1.65323 12.78746 6.24245 + 87 1 0.0 2.52753 10.43264 2.76734 + 88 1 0.0 4.80984 10.62196 6.95551 + 89 1 0.0 5.18492 9.65688 5.49273 + 90 1 0.0 5.56737 11.40648 5.53568 + 91 2 0.0 13.58126 9.47098 19.40329 + 92 4 0.0 14.17691 10.17243 21.22692 + 93 3 0.0 14.44428 12.02521 21.10583 + 94 3 0.0 15.81206 9.37183 21.67632 + 95 3 0.0 13.12907 9.86545 22.30960 + 96 1 0.0 15.80034 8.83149 22.50703 + 97 1 0.0 13.87232 12.57457 21.69672 + 98 1 0.0 13.42563 8.38456 19.45392 + 99 1 0.0 12.63978 9.95672 19.10431 + 100 1 0.0 14.35123 9.68789 18.64825 diff --git a/examples/reax/VOH/ffield.reax.V_O_C_H b/examples/reax/VOH/ffield.reax.V_O_C_H new file mode 100644 index 0000000000..75f2aa6687 --- /dev/null +++ b/examples/reax/VOH/ffield.reax.V_O_C_H @@ -0,0 +1,166 @@ +Reactive MD-force field: V/O/C/H potential: Chenoweth, K.; et al. J. Phys. Chem. C, 2008, 112, 14645-14654. + 39 ! Number of general parameters + 50.0000 !Overcoordination parameter + 9.5469 !Overcoordination parameter + 26.5405 !Valency angle conjugation parameter + 1.5105 !Triple bond stabilisation parameter + 6.6630 !Triple bond stabilisation parameter + 0.0000 !C2-correction + 1.0588 !Undercoordination parameter + 4.6000 !Triple bond stabilisation parameter + 12.1176 !Undercoordination parameter + 13.3056 !Undercoordination parameter + -70.1292 !Triple bond stabilization energy + 0.0000 !Lower Taper-radius + 10.0000 !Upper Taper-radius + 2.8793 !Not used + 33.8667 !Valency undercoordination + 6.0891 !Valency angle/lone pair parameter + 1.0563 !Valency angle + 2.0384 !Valency angle parameter + 6.1431 !Not used + 6.9290 !Double bond/angle parameter + 0.3989 !Double bond/angle parameter: overcoord + 3.9954 !Double bond/angle parameter: overcoord + -2.4837 !Not used + 5.7796 !Torsion/BO parameter + 10.0000 !Torsion overcoordination + 1.9487 !Torsion overcoordination + -1.2327 !Conjugation 0 (not used) + 2.1645 !Conjugation + 1.5591 !vdWaals shielding + 0.1000 !Cutoff for bond order (*100) + 2.1365 !Valency angle conjugation parameter + 0.6991 !Overcoordination parameter + 50.0000 !Overcoordination parameter + 1.8512 !Valency/lone pair parameter + 0.5000 !Not used + 20.0000 !Not used + 5.0000 !Molecular energy (not used) + 0.0000 !Molecular energy (not used) + 2.6962 !Valency angle conjugation parameter + 5 ! Nr of atoms; cov.r; valency;a.m;Rvdw;Evdw;gammaEEM;cov.r2;# + alfa;gammavdW;valency;Eunder;Eover;chiEEM;etaEEM;n.u. + cov r3;Elp;Heat inc.;n.u.;n.u.;n.u.;n.u. + ov/un;val1;n.u.;val3,vval4 + C 1.3825 4.0000 12.0000 1.9133 0.1853 0.9000 1.1359 4.0000 + 9.7602 2.1346 4.0000 33.2433 79.5548 5.8678 7.0000 0.0000 + 1.2104 0.0000 199.0303 8.6991 34.7289 13.3894 0.8563 0.0000 + -2.8983 2.5000 1.0564 4.0000 2.9663 0.0000 0.0000 0.0000 + H 0.7853 1.0000 1.0080 1.5904 0.0419 1.0206 -0.1000 1.0000 + 9.3557 5.0518 1.0000 0.0000 121.1250 5.3200 7.4366 1.0000 + -0.1000 0.0000 62.4879 1.9771 3.3517 0.7571 1.0698 0.0000 + -15.7683 2.1488 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000 + O 1.2477 2.0000 15.9990 1.9236 0.0904 1.0503 1.0863 6.0000 + 10.2127 7.7719 4.0000 36.9573 116.0768 8.5000 8.9989 2.0000 + 0.9088 1.0003 60.8726 20.4140 3.3754 0.2702 0.9745 0.0000 + -3.6141 2.7025 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000 + V 2.3008 3.0000 50.9415 1.8842 0.2471 0.5518 0.1000 5.0000 + 12.3750 5.2538 3.0000 0.0000 0.0000 2.1056 5.4975 0.0000 + -1.0000 0.0000 117.6300 23.2444 6.5966 1.0000 0.8563 0.0000 + -3.2973 2.3344 1.0338 6.0000 3.6411 0.0000 0.0000 0.0000 + X -0.1000 2.0000 1.0080 2.0000 0.0000 1.0000 -0.1000 6.0000 + 10.0000 2.5000 4.0000 0.0000 0.0000 8.5000 1.5000 0.0000 + -0.1000 0.0000 -2.3700 8.7410 13.3640 0.6690 0.9745 0.0000 + -11.0000 2.7466 1.0338 6.2998 2.8793 0.0000 0.0000 0.0000 + 10 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6 + pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr + 1 1 156.5953 100.0397 80.0000 -0.8157 -0.4591 1.0000 37.7369 0.4235 + 0.4527 -0.1000 9.2605 1.0000 -0.0750 6.8316 1.0000 0.0000 + 1 2 170.2316 0.0000 0.0000 -0.5931 0.0000 1.0000 6.0000 0.7140 + 5.2267 1.0000 0.0000 1.0000 -0.0500 6.8315 0.0000 0.0000 + 2 2 156.0973 0.0000 0.0000 -0.1377 0.0000 1.0000 6.0000 0.8240 + 2.9907 1.0000 0.0000 1.0000 -0.0593 4.8358 0.0000 0.0000 + 1 3 160.4802 105.1693 23.3059 -0.3873 -0.1613 1.0000 10.8851 1.0000 + 0.5341 -0.3174 7.0303 1.0000 -0.1463 5.2913 0.0000 0.0000 + 3 3 60.1463 176.6202 51.1430 -0.2802 -0.1244 1.0000 29.6439 0.9114 + 0.2441 -0.1239 7.6487 1.0000 -0.1302 6.2919 1.0000 0.0000 + 2 3 180.4373 0.0000 0.0000 -0.8074 0.0000 1.0000 6.0000 0.5514 + 1.2490 1.0000 0.0000 1.0000 -0.0657 5.0451 0.0000 0.0000 + 4 4 36.0707 0.0000 0.0000 0.1764 -0.3000 0.0000 16.0000 0.1020 + 0.0350 -0.3000 16.0000 1.0000 -0.0587 8.4813 0.0000 0.0000 + 3 4 137.8828 56.4570 0.0000 0.0310 -0.3000 1.0000 36.0000 0.2355 + 0.7943 -0.2977 15.9401 1.0000 -0.1952 5.0015 1.0000 0.0000 + 2 4 112.6739 0.0000 0.0000 0.1669 -0.3000 0.0000 36.0000 0.0751 + -0.4510 -0.2500 20.0000 1.0000 -0.0822 6.4179 0.0000 0.0000 + 1 4 130.2004 0.0000 0.0000 -0.3153 -0.3000 1.0000 36.0000 0.6315 + 0.9750 -0.2500 20.0000 1.0000 -0.1203 6.5055 1.0000 0.0000 + 6 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2 + 1 2 0.1219 1.4000 9.8442 1.1203 -1.0000 -1.0000 + 2 3 0.0344 1.6800 10.3247 0.9013 -1.0000 -1.0000 + 1 3 0.1131 1.8523 9.8442 1.2775 1.1342 1.0621 + 1 4 0.1005 1.7015 12.0291 1.8429 -1.0000 -1.0000 + 2 4 0.1211 1.6565 10.7328 1.4538 -1.0000 -1.0000 + 3 4 0.0807 1.9659 10.0132 1.6500 1.5900 -1.0000 +35 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2 + 1 1 1 67.2326 22.0695 1.6286 0.0000 1.7959 15.4141 1.8089 + 1 1 2 65.2527 14.3185 6.2977 0.0000 0.5645 0.0000 1.1530 + 2 1 2 70.0840 25.3540 3.4508 0.0000 0.0050 0.0000 3.0000 + 1 2 2 0.0000 0.0000 6.0000 0.0000 0.0000 0.0000 1.0400 + 1 2 1 0.0000 3.4110 7.7350 0.0000 0.0000 0.0000 1.0400 + 2 2 2 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400 + 1 1 3 49.5561 7.3771 4.9568 0.0000 0.7533 15.9906 1.0010 + 3 1 3 77.1171 39.8746 2.5403 -24.3902 1.7740 -42.9758 2.1240 + 2 1 3 65.0000 14.2057 4.8649 0.0000 0.3504 0.0000 1.7185 + 1 3 1 74.3994 44.7500 0.7982 0.0000 3.0000 0.0000 1.0528 + 1 3 3 77.9854 36.6201 2.0201 0.0000 0.7434 67.0264 3.0000 + 3 3 3 80.7324 30.4554 0.9953 0.0000 1.6310 50.0000 1.0783 + 1 3 2 71.5018 21.7062 0.4735 0.0000 0.5186 0.0000 1.1793 + 2 3 3 84.9468 23.3540 1.5057 0.0000 2.6374 0.0000 1.3023 + 2 3 2 77.0645 10.4737 1.2895 0.0000 0.9924 0.0000 1.1043 + 1 2 3 0.0000 5.0000 3.0000 0.0000 1.0000 0.0000 1.5000 + 3 2 3 0.0000 0.0148 6.0000 0.0000 0.0000 0.0000 1.0400 + 2 2 3 0.0000 9.7025 6.0000 0.0000 0.0000 0.0000 1.0400 + 3 4 3 68.9780 25.4118 1.8941 0.0000 2.6245 0.0000 1.0010 + 4 3 4 57.5689 6.3911 5.0236 0.0000 1.0358 0.0000 2.5634 + 3 3 4 54.0069 6.0419 1.1089 0.0000 2.7213 0.0000 1.5000 + 1 3 4 67.7243 5.1160 5.6779 0.0000 1.0536 0.0000 1.0010 + 2 3 4 100.0000 12.7432 1.5773 0.0000 1.3885 0.0000 3.8809 + 3 4 4 22.6212 4.2523 3.3011 0.0000 1.1185 0.0000 2.2035 + 1 1 4 70.0000 14.3983 2.0000 0.0000 1.0000 0.0000 1.2000 + 2 1 4 70.0000 7.0700 2.0000 0.0000 1.0000 0.0000 1.2000 + 3 1 4 70.8486 39.9493 1.8219 0.0000 1.0000 0.0000 1.1696 + 1 2 4 0.0000 5.0000 2.0000 0.0000 1.0000 0.0000 1.2000 + 2 2 4 0.0000 9.0000 2.0000 0.0000 1.0000 0.0000 1.2000 + 3 2 4 0.0000 5.9843 1.8885 0.0000 1.0000 0.0000 1.2456 + 1 4 1 70.0000 23.6766 1.0000 0.0000 1.0000 0.0000 1.2000 + 1 4 2 70.0000 6.0546 1.0000 0.0000 1.0000 0.0000 1.2000 + 1 4 3 64.7486 23.1702 3.0204 0.0000 1.0000 0.0000 1.0937 + 2 4 2 65.0000 11.6200 1.0000 0.0000 1.0000 0.0000 1.2000 + 2 4 3 60.4260 22.5101 3.6090 0.0000 1.0000 0.0000 1.2953 + 33 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n + 1 1 1 1 -0.2500 11.5822 0.1879 -4.7057 -2.2047 0.0000 0.0000 + 1 1 1 2 -0.2500 31.2596 0.1709 -4.6391 -1.9002 0.0000 0.0000 + 2 1 1 2 -0.1770 30.0252 0.4340 -5.0019 -2.0697 0.0000 0.0000 + 1 1 1 3 -0.7098 22.2951 0.0060 -2.5000 -2.1688 0.0000 0.0000 + 2 1 1 3 -0.3568 22.6472 0.6045 -4.0088 -1.0000 0.0000 0.0000 + 3 1 1 3 -0.0528 6.8150 0.7498 -5.0913 -1.0000 0.0000 0.0000 + 1 1 3 1 2.0007 25.5641 -0.0608 -2.6456 -1.1766 0.0000 0.0000 + 1 1 3 2 -1.1953 42.1545 -1.0000 -8.0821 -1.0000 0.0000 0.0000 + 2 1 3 1 -0.9284 34.3952 0.7285 -2.5440 -2.4641 0.0000 0.0000 + 2 1 3 2 -2.5000 79.6980 1.0000 -3.5697 -2.7501 0.0000 0.0000 + 1 1 3 3 -0.0179 5.0603 -0.1894 -2.5000 -2.0399 0.0000 0.0000 + 2 1 3 3 -0.5583 80.0000 1.0000 -4.4000 -3.0000 0.0000 0.0000 + 3 1 3 1 -2.5000 76.0427 -0.0141 -3.7586 -2.9000 0.0000 0.0000 + 3 1 3 2 0.0345 78.9586 -0.6810 -4.1777 -3.0000 0.0000 0.0000 + 3 1 3 3 -2.5000 66.3525 0.3986 -3.0293 -3.0000 0.0000 0.0000 + 1 3 3 1 2.5000 -0.5332 1.0000 -3.5096 -2.9000 0.0000 0.0000 + 1 3 3 2 -2.5000 3.3219 0.7180 -5.2021 -2.9330 0.0000 0.0000 + 2 3 3 2 2.2500 -6.2288 1.0000 -2.6189 -1.0000 0.0000 0.0000 + 1 3 3 3 0.0531 -17.3983 1.0000 -2.5000 -2.1584 0.0000 0.0000 + 2 3 3 3 0.4723 -12.4144 -1.0000 -2.5000 -1.0000 0.0000 0.0000 + 3 3 3 3 -2.5000 -25.0000 1.0000 -2.5000 -1.0000 0.0000 0.0000 + 0 1 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 0 2 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 0 2 3 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000 + 0 1 1 0 0.0000 50.0000 0.3000 -4.0000 -2.0000 0.0000 0.0000 + 0 3 3 0 0.5511 25.4150 1.1330 -5.1903 -1.0000 0.0000 0.0000 + 2 3 4 3 0.6439 21.4220 -0.6344 -5.5022 0.0000 0.0000 0.0000 + 1 3 4 3 -0.5000 26.4579 -1.0000 -6.1063 0.0000 0.0000 0.0000 + 1 1 3 4 -0.5000 5.9300 -1.0000 -6.1328 0.0000 0.0000 0.0000 + 2 1 3 4 1.5000 13.6826 0.1478 -2.9478 0.0000 0.0000 0.0000 + 4 3 3 4 -0.0641 59.7588 -1.0000 -3.5975 0.0000 0.0000 0.0000 + 3 3 4 3 1.5000 50.0000 0.3000 -4.5000 0.0000 0.0000 0.0000 + 4 3 4 3 0.0000 0.0000 0.0000 -9.0000 0.0000 0.0000 0.0000 + 1 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1 + 3 2 3 2.1082 -2.5000 3.0000 23.0000 diff --git a/examples/reax/VOH/in.VOH b/examples/reax/VOH/in.VOH new file mode 100644 index 0000000000..82fa8d1811 --- /dev/null +++ b/examples/reax/VOH/in.VOH @@ -0,0 +1,23 @@ +# REAX potential for VOH system +# ..... + +units real + +atom_style charge +read_data data.VOH + +pair_style reax/c lmp_control +pair_coeff * * ffield.reax.V_O_C_H H C O V + +neighbor 2 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq +fix 3 all temp/berendsen 500.0 500.0 100.0 + +timestep 0.25 + +#dump 1 all atom 30 dump.reax.voh + +run 3000 diff --git a/examples/reax/VOH/lmp_control b/examples/reax/VOH/lmp_control new file mode 100644 index 0000000000..735540053f --- /dev/null +++ b/examples/reax/VOH/lmp_control @@ -0,0 +1,17 @@ +simulation_name VOH_example ! output files will carry this name + their specific ext + +tabulate_long_range 10000 ! denotes the granularity of long range tabulation, 0 means no tabulation +energy_update_freq 1 + +nbrhood_cutoff 4.5 ! near neighbors cutoff for bond calculations in A +hbond_cutoff 6.0 ! cutoff distance for hydrogen bond interactions +bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs +thb_cutoff 0.001 ! cutoff value for three body interactions + +write_freq 1 ! write trajectory after so many steps +traj_title VOH ! (no white spaces) +atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file +atom_forces 1 ! 0: basic atom format, 1: print force on each atom in the trajectory file +atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file +bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file +angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file diff --git a/examples/reax/VOH/param.qeq b/examples/reax/VOH/param.qeq new file mode 100644 index 0000000000..cad819b912 --- /dev/null +++ b/examples/reax/VOH/param.qeq @@ -0,0 +1,4 @@ +1 5.3200 14.8732 1.0206 +2 5.8678 14.0000 0.9000 +3 8.5000 17.9978 1.0503 +4 2.1056 10.9950 0.5518 diff --git a/examples/reax/ZnOH2/README b/examples/reax/ZnOH2/README new file mode 100644 index 0000000000..e719a4dd92 --- /dev/null +++ b/examples/reax/ZnOH2/README @@ -0,0 +1,28 @@ +Disclaimer: Using these force fields for systems they +have not been explicitly trained against may produce +unrealistic results. Please see the README file in +each subdirectory for more detailed information. + +Zn/O/H: + + The follow information is reproduced from: + + "Raymand, D.; van Duin A.C.T.; Baudin M.; Hermannson K. + Surface Science 2008, 602, 1020-1031." + + "Raymand, D.; van Duin, A. C. T.; Spangberg, D.; + Goddard, W. A.; Hermansson, K. Surface Science + 2010, 604, 9-10, 741-752." + + - Based on QM calculations for Zn(s), ZnO(s), + and Zn hydroxide clusters [Zn(OH)2 and O(ZnOH)2], + ReaxFF parameters were generated for Zn-O and + Zn-Zn bond energies and for Zn-O-Zn, O-Zn-O, + O-Zn-Zn and Zn-O-H valence angle energies. + + - QM calculations were performed for the four + crystal polymorphs of the wurtzite, zincblende, + rocksalt and caesium chloride structures + (the structures are also referred to as h-ZnS, + c-ZnS, NaCl and CsCl, respectively). + diff --git a/examples/reax/ZnOH2/data.ZnOH2 b/examples/reax/ZnOH2/data.ZnOH2 new file mode 100644 index 0000000000..af14cfb5b4 --- /dev/null +++ b/examples/reax/ZnOH2/data.ZnOH2 @@ -0,0 +1,122 @@ +# ZnOH2 example + +105 atoms +3 atom types + +0 25.000 xlo xhi +0 25.000 ylo yhi +0 25.000 zlo zhi + +Masses + +1 1.0080 +2 15.9990 +3 65.3900 + +Atoms + + 1 3 0.0 12.11798 12.78280 12.46474 + 2 2 0.0 12.30416 12.56916 14.37979 + 3 2 0.0 12.12265 12.63171 10.53701 + 4 1 0.0 12.91874 13.12536 14.81289 + 5 1 0.0 12.65934 11.96727 10.15577 + 6 3 0.0 1.58040 24.31298 0.61068 + 7 2 0.0 2.91627 24.72949 1.95019 + 8 2 0.0 0.48945 23.71942 24.12667 + 9 1 0.0 3.61429 0.29759 1.69671 + 10 1 0.0 0.67172 22.87315 23.77336 + 11 3 0.0 1.38189 13.21679 18.93974 + 12 2 0.0 24.75026 14.03116 19.59558 + 13 2 0.0 2.72553 11.96082 18.36057 + 14 1 0.0 24.80232 14.58872 20.34549 + 15 1 0.0 2.72772 11.12684 18.78223 + 16 3 0.0 10.28220 7.25838 22.67157 + 17 2 0.0 9.71575 6.56657 20.82008 + 18 2 0.0 9.54424 8.41704 24.03481 + 19 1 0.0 9.49644 7.16185 20.12191 + 20 1 0.0 8.69705 8.28870 24.40622 + 21 3 0.0 8.77480 12.96987 22.47649 + 22 2 0.0 8.66515 12.00764 20.79751 + 23 2 0.0 9.22897 14.11643 23.96904 + 24 1 0.0 9.35719 12.11042 20.17651 + 25 1 0.0 8.94019 15.00536 23.93842 + 26 3 0.0 14.01728 9.20480 11.81342 + 27 2 0.0 15.54778 10.36845 11.59125 + 28 2 0.0 12.30605 8.39415 12.20116 + 29 1 0.0 16.34372 10.11892 12.01518 + 30 1 0.0 11.75428 8.82781 12.82011 + 31 3 0.0 3.31959 14.28210 24.72110 + 32 2 0.0 2.70076 15.80638 23.69735 + 33 2 0.0 3.57881 12.68952 0.78967 + 34 1 0.0 2.87681 16.65260 24.05533 + 35 1 0.0 2.95652 12.53609 1.47088 + 36 3 0.0 18.02652 4.79906 8.51043 + 37 2 0.0 18.94853 6.50297 8.53165 + 38 2 0.0 17.36977 2.99183 8.29669 + 39 1 0.0 19.03997 6.96466 7.72300 + 40 1 0.0 17.99667 2.29846 8.31262 + 41 3 0.0 6.52020 20.57673 24.60168 + 42 2 0.0 8.21127 19.64145 24.44360 + 43 2 0.0 4.74514 21.32679 24.40734 + 44 1 0.0 8.80366 19.92974 23.77942 + 45 1 0.0 4.09966 20.76648 24.02713 + 46 3 0.0 21.56715 11.68831 19.78805 + 47 2 0.0 21.06032 10.04683 18.89933 + 48 2 0.0 21.59033 13.26327 20.91213 + 49 1 0.0 20.14609 9.92081 18.74583 + 50 1 0.0 22.11031 13.23728 21.68877 + 51 3 0.0 3.46476 10.81470 5.54977 + 52 2 0.0 1.81531 11.35666 4.68960 + 53 2 0.0 5.26606 10.43021 6.14328 + 54 1 0.0 1.58282 10.91371 3.89945 + 55 1 0.0 5.91838 11.07051 5.94665 + 56 3 0.0 11.47463 5.52361 20.53283 + 57 2 0.0 12.03967 6.22280 22.37265 + 58 2 0.0 11.86155 4.50111 18.90066 + 59 1 0.0 12.85331 6.71281 22.45500 + 60 1 0.0 12.46688 3.79830 18.92313 + 61 3 0.0 13.84325 9.73776 20.81219 + 62 2 0.0 14.64076 10.58418 22.35938 + 63 2 0.0 13.28566 9.07063 19.08653 + 64 1 0.0 14.24006 11.36576 22.68132 + 65 1 0.0 13.82499 9.29075 18.35388 + 66 3 0.0 3.56971 19.75123 16.14741 + 67 2 0.0 2.61000 18.27004 16.94796 + 68 2 0.0 4.24529 21.22096 15.08479 + 69 1 0.0 2.45624 17.51671 16.41547 + 70 1 0.0 3.64162 21.89789 14.85702 + 71 3 0.0 12.89964 21.66576 13.71630 + 72 2 0.0 13.40113 22.26753 15.48824 + 73 2 0.0 12.08396 20.91476 12.13021 + 74 1 0.0 13.39875 21.63410 16.17637 + 75 1 0.0 11.19771 21.15305 11.95014 + 76 3 0.0 24.61573 7.23215 13.93967 + 77 2 0.0 22.71382 6.90606 14.01512 + 78 2 0.0 1.48982 7.78336 13.53204 + 79 1 0.0 22.29828 6.44977 13.31505 + 80 1 0.0 1.65344 8.71176 13.33278 + 81 3 0.0 17.88434 8.12367 3.54514 + 82 2 0.0 19.27721 9.14063 4.42293 + 83 2 0.0 16.79998 6.83289 2.59685 + 84 1 0.0 19.51530 9.96222 4.04489 + 85 1 0.0 17.23105 6.25138 2.00467 + 86 3 0.0 9.87871 1.60680 24.83330 + 87 2 0.0 9.85901 1.39615 22.90756 + 88 2 0.0 9.46800 1.80406 1.71444 + 89 1 0.0 9.43925 2.06388 22.40490 + 90 1 0.0 8.80208 1.25329 2.07177 + 91 3 0.0 0.78894 6.68436 23.75692 + 92 2 0.0 1.91858 5.41167 24.68689 + 93 2 0.0 24.59213 7.68039 22.60451 + 94 1 0.0 2.54601 4.94359 24.17511 + 95 1 0.0 23.78283 7.26758 22.38117 + 96 3 0.0 3.18381 6.68568 13.82109 + 97 2 0.0 2.57422 5.10796 14.84012 + 98 2 0.0 4.95907 7.17379 13.16284 + 99 1 0.0 2.10641 5.31182 15.62965 + 100 1 0.0 5.47671 6.53998 12.70878 + 101 3 0.0 8.53378 12.86625 3.93332 + 102 2 0.0 10.16990 12.00286 4.50825 + 103 2 0.0 6.71801 13.53392 3.83669 + 104 1 0.0 10.20734 11.07072 4.44278 + 105 1 0.0 6.37259 13.93509 4.60760 diff --git a/examples/reax/ZnOH2/ffield.reax.ZnOH b/examples/reax/ZnOH2/ffield.reax.ZnOH new file mode 100644 index 0000000000..988dd39375 --- /dev/null +++ b/examples/reax/ZnOH2/ffield.reax.ZnOH @@ -0,0 +1,97 @@ +Reactive MD-force field: water/zinc: Raymand, D.; van Duin, A. C. T.; Spangberg, D.; Goddard, W. A.; Hermansson, K. Surface Science 2010, 604, 9-10, 741-752. + 39 ! Number of general parameters + 50.0000 !Overcoordination parameter + 9.5469 !Overcoordination parameter + 26.5405 !Valency angle conjugation parameter + 1.7224 !Triple bond stabilisation parameter + 6.8702 !Triple bond stabilisation parameter + 60.4850 !C2-correction + 1.0588 !Undercoordination parameter + 4.6000 !Triple bond stabilisation parameter + 12.1176 !Undercoordination parameter + 13.3056 !Undercoordination parameter + -70.5044 !Triple bond stabilization energy + 0.0000 !Lower Taper-radius + 10.0000 !Upper Taper-radius + 2.8793 !Not used + 33.8667 !Valency undercoordination + 6.0891 !Valency angle/lone pair parameter + 1.0563 !Valency angle + 2.0384 !Valency angle parameter + 6.1431 !Not used + 6.9290 !Double bond/angle parameter + 0.3989 !Double bond/angle parameter: overcoord + 3.9954 !Double bond/angle parameter: overcoord + -2.4837 !Not used + 5.7796 !Torsion/BO parameter + 10.0000 !Torsion overcoordination + 1.9487 !Torsion overcoordination + -1.2327 !Conjugation 0 (not used) + 2.1645 !Conjugation + 1.5591 !vdWaals shielding + 0.1000 !Cutoff for bond order (*100) + 2.1365 !Valency angle conjugation parameter + 0.6991 !Overcoordination parameter + 50.0000 !Overcoordination parameter + 1.8512 !Valency/lone pair parameter + 0.5000 !Not used + 20.0000 !Not used + 5.0000 !Molecular energy (not used) + 0.0000 !Molecular energy (not used) + 2.6962 !Valency angle conjugation parameter + 4 ! Nr of atoms; cov.r; valency;a.m;Rvdw;Evdw;gammaEEM;cov.r2;# + alfa;gammavdW;valency;Eunder;Eover;chiEEM;etaEEM;n.u. + cov r3;Elp;Heat inc.;n.u.;n.u.;n.u.;n.u. + ov/un;val1;n.u.;val3,vval4 + H 0.8930 1.0000 1.0080 1.3550 0.0930 0.8203 -0.1000 1.0000 + 8.2230 33.2894 1.0000 0.0000 121.1250 3.7248 9.6093 1.0000 + -0.1000 0.0000 61.6606 3.0408 2.4197 0.0003 1.0698 0.0000 + -19.4571 4.2733 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000 + O 1.2450 2.0000 15.9990 2.3890 0.1000 1.0898 1.0548 6.0000 + 9.7300 13.8449 4.0000 37.5000 116.0768 8.5000 8.3122 2.0000 + 0.9049 0.4056 59.0626 3.5027 0.7640 0.0021 0.9745 0.0000 + -3.5500 2.9000 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000 + Zn 1.8862 2.0000 65.3900 1.9200 0.2998 0.4828 -1.6836 2.0000 + 11.5134 18.3776 2.0000 0.0078 0.0000 2.0219 5.7915 0.0000 + -1.2000 0.0000 266.4838 5.3430 10.1260 0.7590 0.0000 0.0000 + -3.0614 2.1158 1.0338 6.2998 2.5791 0.0000 0.0000 0.0000 + X -0.1000 2.0000 1.0080 2.0000 0.0000 1.0000 -0.1000 6.0000 + 10.0000 2.5000 4.0000 0.0000 0.0000 8.5000 1.5000 0.0000 + -0.1000 0.0000 -2.3700 8.7410 13.3640 0.6690 0.9745 0.0000 + -11.0000 2.7466 1.0338 6.2998 2.8793 0.0000 0.0000 0.0000 + 6 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6 + pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr + 1 1 153.3934 0.0000 0.0000 -0.4600 0.0000 1.0000 6.0000 0.7300 + 6.2500 1.0000 0.0000 1.0000 -0.0790 6.0552 0.0000 0.0000 + 2 2 142.2858 145.0000 50.8293 0.2506 -0.1000 1.0000 29.7503 0.6051 + 0.3451 -0.1055 9.0000 1.0000 -0.1225 5.5000 1.0000 0.0000 + 1 2 160.0000 0.0000 0.0000 -0.5725 0.0000 1.0000 6.0000 0.5626 + 1.1150 1.0000 0.0000 0.0000 -0.0920 4.2790 0.0000 0.0000 + 1 3 0.0000 0.0000 0.0000 0.0000 -0.5000 1.0000 50.0000 0.5000 + 0.5000 -0.5000 30.0000 1.0000 -0.2000 8.0000 0.0000 0.0000 + 2 3 159.9755 0.0000 0.0000 -0.4548 -0.5000 0.0000 35.0000 0.0375 + 1.3099 -0.5000 25.0000 0.0000 -0.4787 4.6717 0.0000 0.0000 + 3 3 38.4643 0.0000 0.0000 -0.6944 -0.2000 0.0000 16.0000 0.2129 + 0.5059 -0.2000 15.0000 0.0000 -0.0814 6.0333 0.0000 0.0000 + 3 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2 + 1 2 0.0283 1.2885 10.9190 0.9215 -1.0000 -1.0000 + 2 3 0.2744 2.1414 9.7703 1.9804 -1.0000 -1.0000 + 1 3 0.0987 1.8227 12.0654 0.1000 -1.0000 -1.0000 +11 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2 + 1 1 1 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400 + 2 2 2 80.7324 30.4554 0.9953 0.0000 1.6310 50.0000 1.0783 + 1 2 2 75.6935 50.0000 2.0000 0.0000 1.0000 0.0000 1.1680 + 1 2 1 85.8000 9.8453 2.2720 0.0000 2.8635 0.0000 1.5800 + 2 1 2 0.0000 15.0000 2.8900 0.0000 0.0000 0.0000 2.8774 + 1 1 2 0.0000 8.5744 3.0000 0.0000 0.0000 0.0000 1.0421 + 1 2 3 77.5446 9.9016 2.3157 0.0000 0.4543 0.0000 2.3770 + 2 3 2 10.8790 38.9915 0.7072 0.0000 2.0000 0.0000 2.6162 + 3 2 3 37.5284 32.3525 0.2657 0.0000 0.4403 0.0000 1.1000 + 2 3 3 16.9624 30.3241 0.2697 0.0000 2.0000 0.0000 3.0708 + 2 2 3 60.0000 20.0000 0.5000 0.0000 1.0000 0.0000 2.0000 + 3 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n + 1 2 2 1 2.2500 -6.2288 1.0000 -2.6189 -1.0000 0.0000 0.0000 + 1 2 2 2 0.4723 -12.4144 -1.0000 -2.5000 -1.0000 0.0000 0.0000 + 2 2 2 2 -2.5000 -25.0000 1.0000 -2.5000 -1.0000 0.0000 0.0000 + 1 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1 + 2 1 2 2.1200 -3.5800 1.4500 19.5000 diff --git a/examples/reax/ZnOH2/in.ZnOH2 b/examples/reax/ZnOH2/in.ZnOH2 new file mode 100644 index 0000000000..f39b1a29dd --- /dev/null +++ b/examples/reax/ZnOH2/in.ZnOH2 @@ -0,0 +1,23 @@ +# REAX potential for ZnOH2 system +# ..... + +units real + +atom_style charge +read_data data.ZnOH2 + +pair_style reax/c lmp_control +pair_coeff * * ffield.reax.ZnOH H O Zn + +neighbor 2 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq +fix 3 all temp/berendsen 500.0 500.0 100.0 + +timestep 0.25 + +#dump 1 all atom 30 dump.reax.znoh + +run 3000 diff --git a/examples/reax/ZnOH2/lmp_control b/examples/reax/ZnOH2/lmp_control new file mode 100644 index 0000000000..0fb44fe862 --- /dev/null +++ b/examples/reax/ZnOH2/lmp_control @@ -0,0 +1,17 @@ +simulation_name ZnOH2_example ! output files will carry this name + their specific ext + +tabulate_long_range 10000 ! denotes the granularity of long range tabulation, 0 means no tabulation +energy_update_freq 1 + +nbrhood_cutoff 4.5 ! near neighbors cutoff for bond calculations in A +hbond_cutoff 6.0 ! cutoff distance for hydrogen bond interactions +bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs +thb_cutoff 0.001 ! cutoff value for three body interactions + +write_freq 1 ! write trajectory after so many steps +traj_title ZnOH2 ! (no white spaces) +atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file +atom_forces 1 ! 0: basic atom format, 1: print force on each atom in the trajectory file +atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file +bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file +angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file diff --git a/examples/reax/ZnOH2/param.qeq b/examples/reax/ZnOH2/param.qeq new file mode 100644 index 0000000000..9cf8035184 --- /dev/null +++ b/examples/reax/ZnOH2/param.qeq @@ -0,0 +1,3 @@ +1 3.7248 19.2186 0.8203 +2 8.5000 16.6244 1.0898 +3 2.0219 11.5830 0.4828