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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.

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# 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

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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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# 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

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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

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1 6.5362 14.0654 0.7492
2 6.8775 13.4040 0.9088
3 8.1308 14.0000 1.0000