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Added ReaxFF parameter files 

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potentials/README.reax 0 → 100644
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Different parameterization of the ReaxFF potential have been
used in different published works. A small number of these are provided
in the LAMMPS potentials directory, in the form of ffield.reax.[label]
files. The mapping from parameter files to publication is as follows:
ffield.reax is the same as ffield.reax.mattson
ffield.reax.mattsson: general-purpose hydrocarbon parameterization
T. R. Mattsson, J. M. D. Lane, K. R. Cochrane, M. P. Desjarlais,
A. P. Thompson, F. Pierce, and G. S. Grest, "First-Principles and
Classical Molecular Dynamics Simulation of Shocked Polymers ,"
Phys. Rev. B, 81 054103 (2010).
ffield.reax.budzien: PETN
J. Budzien, A. P. Thompson, and S. V. Zybin, "Reactive Molecular Dynamics
Simulations of Shock Through a Single Crystal of Pentaerythritol
Tetranitrate," J. Phys. Chem., 113 13142 (2009).
ffield.reax.rdx: nitramines (RDX/HMX/TATB/PETN)
RDX: (I) Zhang, L., van Duin, A.C.T., Zybin, S. and Goddard, W.A. (2009)
Thermal Decomposition of Hydrazines from Reactive Dynamics Using the ReaxFF
Reactive Force Field, Journal of Physical Chemistry A 113, 10770-10778.
(II) Zhang, L., van Duin, A.C.T., Kober, E., Zybin, S. and Goddard, W.A.
(2009) accepted for publication in J.Phys.Chem.A (HMX/TATB carbon
cluster formation)
ffield.reax.cho: c/h/o combustion force field November 2006
CHO: ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon
Oxidation" Kimberly Chenoweth, Adri C. T. van Duin, and William A. Goddard, III
1040 J. Phys. Chem. A 2008, 112, 1040-1053.
potentials/ffield.reax
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Reactive MD-force field [Strachan et al, JCP 122 054502 (2005).] Reactive MD-force field
39 ! Number of general parameters 39 ! Number of general parameters
50.0000 !Overcoordination parameter 50.0000 !Overcoordination parameter
9.5469 !Overcoordination parameter 9.5469 !Overcoordination parameter
......
potentials/ffield.reax.budzien 0 → 100644
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Reactive MD-force field: c/h/o combustion force field November 2006
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)
0.0000 !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
1.0 !Version number
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
potentials/ffield.reax.mattsson 0 → 100644
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Reactive MD-force field
39 ! Number of general parameters
50.0000 !Overcoordination parameter
9.5469 !Overcoordination parameter
127.8302 !Valency angle conjugation parameter
3.0000 !Triple bond stabilisation parameter
6.5000 !Triple bond stabilisation parameter
0.0000 !C2-correction
1.0496 !Undercoordination parameter
9.0000 !Triple bond stabilisation parameter
11.5054 !Undercoordination parameter
13.4059 !Undercoordination parameter
0.0000 !Triple bond stabilization energy
0.0000 !Lower Taper-radius
10.0000 !Upper Taper-radius
2.8793 !Not used
33.8667 !Valency undercoordination
7.0994 !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)
2.0038 !Valency angle conjugation parameter
0.6121 !Overcoordination parameter
1.2172 !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)
3.6942 !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 1.3763 4.0000 12.0000 1.8857 0.1818 0.8712 1.2596 4.0000
9.5928 2.0784 4.0000 22.6732 79.5548 5.7254 6.9235 0.0000
1.2065 0.0000 -0.8579 4.9417 28.3475 11.9957 0.8563 0.0000
-2.8846 4.1590 1.0564 4.0000 2.9663 0.0000 0.0000 0.0000
H 0.6646 1.0000 1.0080 1.6030 0.0600 0.7625 -0.1000 1.0000
9.3951 4.4187 1.0000 0.0000 121.1250 3.8196 9.8832 1.0000
-0.1000 0.0000 -0.1339 3.5803 2.8733 1.0000 1.0698 0.0000
-13.0615 3.0626 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000
O 1.2699 2.0000 15.9990 1.9741 0.0880 1.0804 1.0624 6.0000
10.2186 7.7719 4.0000 27.3264 116.0768 8.5000 7.8386 2.0000
0.9446 8.6170 -1.2371 17.0845 3.7082 0.5350 0.9745 0.0000
-3.1456 2.6656 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000
N 1.2226 3.0000 14.0000 1.9324 0.1376 0.8596 1.1839 5.0000
10.0667 7.8431 4.0000 32.5000 100.0000 6.8418 6.3404 2.0000
1.0497 14.5853 -1.1222 2.0637 3.2584 3.1136 0.9745 0.0000
-4.2059 2.6491 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 6.5000 8.2545 2.0000
1.4601 9.7177 -2.3700 5.7487 23.2859 12.7147 0.9745 0.0000
-11.0000 2.7466 1.0338 4.0000 2.8793 0.0000 0.0000 0.0000
15 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6
pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr
1 1 145.4070 103.0681 73.7841 0.2176 -0.7816 1.0000 28.4167 0.3217
0.1111 -0.1940 8.6733 1.0000 -0.0994 5.9724 1.0000 0.0000
1 2 167.1752 0.0000 0.0000 -0.4421 0.0000 1.0000 6.0000 0.5969
17.4194 1.0000 0.0000 1.0000 -0.0099 8.5445 0.0000 0.0000
2 2 188.1606 0.0000 0.0000 -0.3140 0.0000 1.0000 6.0000 0.6816
8.6247 1.0000 0.0000 1.0000 -0.0183 5.7082 0.0000 0.0000
1 3 171.0470 67.2480 130.3792 0.3600 -0.1696 1.0000 12.0338 0.3796
0.3647 -0.2660 7.4396 1.0000 -0.1661 5.0637 0.0000 0.0000
3 3 90.2465 160.9645 40.0000 0.9950 -0.2435 1.0000 28.1614 0.9704
0.8145 -0.1850 7.5281 1.0000 -0.1283 6.2396 1.0000 0.0000
1 4 134.9992 139.6314 78.5681 0.0420 -0.1370 1.0000 23.6247 0.2415
0.1522 -0.3161 7.0000 1.0000 -0.1301 5.4980 1.0000 0.0000
3 4 127.7074 177.1058 40.0000 0.4561 -0.1481 1.0000 31.4801 0.2000
0.8968 -0.3555 7.0000 1.0000 -0.1219 7.0000 1.0000 0.0000
4 4 151.9142 87.1928 151.4761 0.4280 -0.1001 1.0000 12.3631 0.6229
0.1721 -0.1614 12.1345 1.0000 -0.0882 5.3056 1.0000 0.0000
2 3 216.6018 0.0000 0.0000 -0.4201 0.0000 1.0000 6.0000 0.9143
4.7737 1.0000 0.0000 1.0000 -0.0591 5.9451 0.0000 0.0000
2 4 223.1853 0.0000 0.0000 -0.4661 0.0000 1.0000 6.0000 0.5178
7.8731 1.0000 0.0000 1.0000 -0.0306 6.1506 0.0000 0.0000
1 5 128.9942 74.5848 55.2528 0.1035 -0.5211 1.0000 18.9617 0.6000
0.2949 -0.2398 8.1175 1.0000 -0.1029 5.6731 1.0000 0.0000
2 5 151.5159 0.0000 0.0000 -0.4721 0.0000 1.0000 6.0000 0.6000
9.4366 1.0000 0.0000 1.0000 -0.0290 7.0050 1.0000 0.0000
3 5 0.0000 0.0000 0.0000 0.5563 -0.4038 1.0000 49.5611 0.6000
0.4259 -0.4577 12.7569 1.0000 -0.1100 7.1145 1.0000 0.0000
4 5 0.0000 0.0000 0.0000 0.4438 -0.2034 1.0000 40.3399 0.6000
0.3296 -0.3153 9.1227 1.0000 -0.1805 5.6864 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
6 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2
1 2 0.0455 1.7218 10.4236 1.0379 -1.0000 -1.0000
2 3 0.0469 1.9185 10.3707 0.9406 -1.0000 -1.0000
2 4 0.0999 1.8372 9.6539 0.9692 -1.0000 -1.0000
1 3 0.1186 1.9820 9.5927 1.2936 1.1203 1.0805
1 4 0.1486 1.8922 9.7989 1.3746 1.2091 1.1427
3 4 0.1051 2.0060 10.0691 1.3307 1.1034 1.0060
50 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2
1 1 1 70.0265 13.6338 2.1884 0.0000 0.1676 26.3587 1.0400
1 1 2 69.7786 10.3544 8.4326 0.0000 0.1153 0.0000 1.0400
2 1 2 74.6020 11.8629 2.9294 0.0000 0.1367 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 72.9588 16.7105 3.5244 0.0000 1.1127 0.0000 1.1880
3 1 3 80.0708 45.0000 2.1487 0.0000 1.1127 -35.0000 1.1880
1 1 4 61.5055 45.0000 1.2242 0.0000 1.1127 0.0000 1.1880
3 1 4 71.9345 45.0000 1.5052 0.0000 1.1127 0.0000 1.1880
4 1 4 51.3604 45.0000 0.6846 0.0000 1.1127 0.0000 1.1880
2 1 3 66.6150 13.6403 3.8212 0.0000 0.0755 0.0000 1.0500
2 1 4 68.9632 16.3575 3.1449 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 79.1091 45.0000 0.7067 0.0000 0.6142 0.0000 1.0783
1 3 3 83.7151 42.6867 0.9699 0.0000 0.6142 0.0000 1.0783
1 3 4 79.5876 45.0000 1.1761 0.0000 0.6142 0.0000 1.0783
3 3 3 80.0108 38.3716 1.1572 -38.4200 0.6142 0.0000 1.0783
3 3 4 81.5614 19.8012 3.9968 0.0000 0.6142 0.0000 1.0783
4 3 4 85.3564 36.5858 1.7504 0.0000 0.6142 0.0000 1.0783
1 3 2 78.1533 44.7226 1.3136 0.0000 0.1218 0.0000 1.0500
2 3 3 84.1057 9.6413 7.5000 0.0000 0.1218 0.0000 1.0500
2 3 4 79.4629 44.0409 2.2959 0.0000 0.1218 0.0000 1.0500
2 3 2 79.2954 26.3838 2.2044 0.0000 0.1218 0.0000 1.0500
1 4 1 66.1477 22.9891 1.5923 0.0000 1.6777 0.0000 1.0500
1 4 3 91.9273 38.0207 0.5387 0.0000 1.6777 0.0000 1.0500
1 4 4 92.6933 9.9708 1.6094 0.0000 1.6777 0.0000 1.0500
3 4 3 73.4749 42.7640 1.7325 -17.5007 1.6777 0.0000 1.0500
3 4 4 73.9183 44.8857 1.1980 -0.9193 1.6777 0.0000 1.0500
4 4 4 74.0572 15.4709 5.4220 0.0000 1.6777 0.0000 1.0500
1 4 2 72.7016 33.4153 1.0224 0.0000 0.0222 0.0000 1.0500
2 4 3 82.4368 44.1900 1.9273 0.0000 0.0222 0.0000 1.0500
2 4 4 82.6883 39.9831 1.1916 0.0000 0.0222 0.0000 1.0500
2 4 2 71.2183 14.4528 3.6870 0.0000 0.0222 0.0000 1.0500
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
1 1 5 74.9397 25.0560 1.8787 0.1463 0.0559 0.0000 1.0400
1 5 1 86.9521 36.9951 2.0903 0.1463 0.0559 0.0000 1.0400
2 1 5 74.9397 25.0560 1.8787 0.0000 0.0000 0.0000 1.0400
1 5 2 86.1791 36.9951 2.0903 0.0000 0.0000 0.0000 1.0400
1 5 5 85.3644 36.9951 2.0903 0.1463 0.0559 0.0000 1.0400
2 5 2 93.1959 36.9951 2.0903 0.0000 0.0000 0.0000 1.0400
2 5 5 84.3331 36.9951 2.0903 0.0000 0.0000 0.0000 1.0400
2 2 5 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 23.2168 0.1811 -4.6220 -1.9387 0.0000 0.0000
1 1 1 2 0.0000 45.7984 0.3590 -5.7106 -2.9459 0.0000 0.0000
2 1 1 2 0.0000 44.6445 0.3486 -5.1725 -0.8717 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 5.0520 16.7344 0.5590 -3.0181 -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 0.0115 68.9706 0.8253 -28.4693 0.0000 0.0000 0.0000
0 1 4 0 -4.0616 66.2036 0.3855 -4.4414 -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 1.1130 14.8049 0.0231 -10.7175 -2.0000 0.0000 0.0000
0 4 4 0 -0.0851 37.4200 0.0107 -3.5209 -2.0000 0.0000 0.0000
0 1 1 0 0.0000 0.9305 0.0000 -24.2568 0.0000 0.0000 0.0000
4 1 4 4 -3.6064 43.6430 0.0004 -11.5507 -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 -42.7738 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
9 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1
3 2 3 2.0431 -6.6813 3.5000 1.7295
3 2 4 1.6740 -10.9581 3.5000 1.7295
4 2 3 1.4889 -9.6465 3.5000 1.7295
4 2 4 1.8324 -8.0074 3.5000 1.7295
3 2 5 2.6644 -3.9547 3.5000 1.7295
4 2 5 4.0476 -5.7038 3.5000 1.7295
5 2 3 2.1126 -4.5790 3.5000 1.7295
5 2 4 2.2066 -5.7038 3.5000 1.7295
5 2 5 1.9461 -4.0000 3.5000 1.7295
potentials/ffield.reax.rdx 0 → 100644
+ 156
− 0
View file @ bce258f0
Reactive MD-force field: nitramines (RDX/HMX/TATB/PETN)
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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