git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11374 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
40
examples/reax/RDX/README
Normal file
40
examples/reax/RDX/README
Normal file
@ -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.
|
||||
|
||||
123
examples/reax/RDX/data.RDX
Normal file
123
examples/reax/RDX/data.RDX
Normal file
@ -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
|
||||
156
examples/reax/RDX/ffield.reax.rdx
Normal file
156
examples/reax/RDX/ffield.reax.rdx
Normal file
@ -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
|
||||
23
examples/reax/RDX/in.RDX
Normal file
23
examples/reax/RDX/in.RDX
Normal file
@ -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
|
||||
17
examples/reax/RDX/lmp_control
Normal file
17
examples/reax/RDX/lmp_control
Normal file
@ -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
|
||||
4
examples/reax/RDX/param.qeq
Normal file
4
examples/reax/RDX/param.qeq
Normal file
@ -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
|
||||
Reference in New Issue
Block a user