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Added some new ReaxFF examples

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5672 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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16
potentials/README.reax
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Different parameterization of the ReaxFF potential have been Different parameterization of the ReaxFF potential have been
used in different published works. A small number of these are provided used in different published works. A small number of these are provided
in the LAMMPS potentials directory, in the form of ffield.reax.[label] in the LAMMPS potentials directory, in the form of ffield.reax.[label]
files. These can be used with the pair_styles reax and reax/c. files. These can be used with either the pair_styles reax and reax/c.
For pair_style reax, the command should be as follows: For pair_style reax, the command should be as follows:
# reax args: hbcut hbnewflag tripflag precision # reax args: hbcut hbnewflag tripflag precision
pair_style reax 6.0 0 1 1.0e-6 pair_style reax 6.0 0 1 1.0e-6
except as described below. except where described below.
The mapping from parameter files to publication is as follows: The mapping from parameter files to publication is as follows:
@ -34,9 +34,19 @@ Zhang, L., van Duin, A.C.T., Zybin, S. and Goddard, W.A. (2009)
Carbon Cluster Formation during Thermal Decomposition of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and 1,3,5-Triamino-2,4,6-trinitrobenzene High Explosives from ReaxFF Reactive Molecular Dynamics Simulations, Carbon Cluster Formation during Thermal Decomposition of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and 1,3,5-Triamino-2,4,6-trinitrobenzene High Explosives from ReaxFF Reactive Molecular Dynamics Simulations,
Journal of Physical Chemistry B 113, 10619-10640 Journal of Physical Chemistry B 113, 10619-10640
ffield.reax.cho: c/h/o combustion force field November 2006 CHO ffield.reax.cho: Reactive MD-force field c/h/o combustion force field
This version requires tripflag = 0 and hbnewflag = 1 This version requires tripflag = 0 and hbnewflag = 1
"ReaxFF Reactive Force Field for Molecular Dynamics Simulations of "ReaxFF Reactive Force Field for Molecular Dynamics Simulations of
Hydrocarbon Oxidation" Kimberly Chenoweth, Adri C. T. van Duin, and Hydrocarbon Oxidation" Kimberly Chenoweth, Adri C. T. van Duin, and
William A. Goddard, III 1040 J. Phys. Chem. A 2008, 112, 1040-1053. William A. Goddard, III 1040 J. Phys. Chem. A 2008, 112, 1040-1053.
ffield.reax.AB: 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
ffield.reax.AuO: 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
ffield.reax.Fe_O_C_H: 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
ffield.reax.V_O_C_H: Reactive MD-force field: V/O/C/H potential: Chenoweth, K.; et al. J. Phys. Chem. C, 2008, 112, 14645-14654.
ffield.reax.ZnOH: Reactive MD-force field: water/zinc: Raymand, D.; van Duin A.C.T.; Baudin M.; Hermannson K. Surface Science 2008, 602, 1020-1031.

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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

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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

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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

166
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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

97
potentials/ffield.reax.ZnOH Normal file
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Reactive MD-force field: water/zinc: Raymand, D.; van Duin A.C.T.; Baudin M.; Hermannson K. Surface Science 2008, 602, 1020-1031.
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

4
potentials/ffield.reax.cho
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@ -1,4 +1,4 @@
Reactive MD-force field: c/h/o combustion force field November 2006 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 39 ! Number of general parameters
50.0000 !p(boc1) 50.0000 !p(boc1)
9.5469 !p(boc2) 9.5469 !p(boc2)
@ -37,7 +37,7 @@ Reactive MD-force field: c/h/o combustion force field November 2006
0.0000 !not used 0.0000 !not used
0.0000 !not used 0.0000 !not used
0.0000 !not used 0.0000 !not used
1.0 !Version number 0.0000 !not used
2.6962 !p(coa3) 2.6962 !p(coa3)
3 ! Nr of atoms; atomID;ro(sigma); Val;atom mass;Rvdw;Dij;gamma;ro(pi);Val(e) 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. alfa;gamma(w);Val(angle);p(ovun5);n.u.;chiEEM;etaEEM;n.u.

2
potentials/ffield.reax.rdx
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@ -1,4 +1,4 @@
Reactive MD-force field: nitramines (RDX/HMX/TATB/PETN) Reactive MD-force field nitramines (RDX/HMX/TATB/PETN): Strachan, A.; et al. Phys. Rev. Lett. 2003, 91, 098301
39 ! Number of general parameters 39 ! Number of general parameters
50.0000 !Overcoordination parameter 50.0000 !Overcoordination parameter
9.4514 !Overcoordination parameter 9.4514 !Overcoordination parameter