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40
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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.
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.

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# 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

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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

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# 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

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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

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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