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lammps/examples/USER/qtb/methane_qbmsst/ffield.reax
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ffield.reax
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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
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