forked from lijiext/lammps
169 lines
13 KiB
Plaintext
169 lines
13 KiB
Plaintext
Reactive MD-force field: c/h/o/s/f/cl Jan30_2012
|
|
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)
|
|
70.0000 !kc2
|
|
1.0588 !p(ovun6)
|
|
4.6000 !p(trip2)
|
|
12.1176 !p(ovun7)
|
|
13.3056 !p(ovun8)
|
|
-60.1292 !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
|
|
0.0000 !not used
|
|
2.6962 !p(coa3)
|
|
4 ! Nr of atoms; atomID;ro(sigma); Val;atom mass;Rvdw;Dij;gamma
|
|
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 55.0000 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
|
|
N 1.6157 3.0000 14.0000 1.9376 0.1203 1.0000 1.2558 5.0000
|
|
9.4267 26.8500 4.0000 8.6294 100.0000 7.6099 7.7500 2.0000
|
|
1.0439 0.1000 119.9837 1.7640 2.7409 2.3814 0.9745 0.0000
|
|
-6.5798 4.4843 1.0183 4.0000 2.8793 0.0000 0.0000 0.0000
|
|
10 ! Nr of bonds; at1;at2;De(sigma);De(pi);De(pipi);p(be1);p(b
|
|
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
|
|
1 4 175.7446 131.3190 132.3859 -0.5827 -0.2709 1.0000 29.9009 0.8400
|
|
1.9511 -0.2103 7.4487 1.0000 -0.1150 5.8717 1.0000 0.0000
|
|
2 4 161.1063 0.0000 0.0000 -0.1387 0.0000 1.0000 6.0000 0.7276
|
|
0.6127 1.0000 0.0000 1.0000 -0.0395 7.2218 0.0000 0.0000
|
|
3 4 86.0536 180.5864 40.0000 1.0000 -0.4462 1.0000 34.9336 0.2000
|
|
0.8154 -0.2175 7.0255 1.0000 -0.1937 5.2140 1.0000 0.0000
|
|
4 4 134.6492 66.2329 149.2707 -0.7228 -0.1000 1.0000 19.0850 1.0000
|
|
0.6060 -0.2050 9.7308 1.0000 -0.1791 5.8008 1.0000 0.0000
|
|
6 ! Nr of off-diagonal terms. at1;at2;Dij;RvdW;alfa;ro(sigma);r
|
|
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
|
|
1 4 0.1398 1.9263 10.1847 1.4778 1.1446 1.1216
|
|
2 4 0.0480 2.3000 9.0050 1.0156 -1.0000 -1.0000
|
|
3 4 0.0942 1.9531 10.3265 1.3018 1.0984 1.0125
|
|
40 ! Nr of angles. at1;at2;at3;Thetao,o;p(val1);p(val2);p(coa1);
|
|
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
|
|
1 1 4 61.6894 9.9742 3.5920 0.0000 5.0000 50.0000 2.2098
|
|
3 1 4 67.5853 29.6915 1.8611 0.0000 3.0000 0.0000 1.5926
|
|
4 1 4 53.0437 35.9280 1.7824 0.0000 5.0000 0.0000 4.0000
|
|
2 1 4 66.9313 25.8025 3.5718 0.0000 0.0600 0.0000 1.0946
|
|
1 3 4 71.7246 38.5022 1.1738 0.0000 1.6310 0.0000 1.2782
|
|
3 3 4 83.0764 35.5413 1.4072 0.0000 1.6310 0.0000 1.1439
|
|
4 3 4 79.3317 40.0000 2.3424 0.0000 1.6310 0.0000 1.0061
|
|
2 3 4 81.0695 40.0000 2.0285 0.0000 0.1218 0.0000 1.4477
|
|
1 4 1 68.9764 14.3404 1.9702 0.0000 1.3606 0.0000 1.0000
|
|
1 4 3 76.1086 35.0355 1.0724 0.0000 1.6777 0.0000 1.6071
|
|
1 4 4 81.8917 25.7475 0.7287 0.0000 2.0100 0.0000 1.9350
|
|
3 4 3 80.1274 24.7547 1.7946 -10.0963 1.6777 0.0000 3.2815
|
|
3 4 4 83.6527 36.3627 1.0967 -0.9193 1.6777 0.0000 1.0000
|
|
4 4 4 90.0000 44.3028 1.6659 0.0000 0.7529 0.0000 1.2398
|
|
1 4 2 76.9847 29.2262 0.9407 0.0000 0.0300 0.0000 2.6196
|
|
2 4 3 85.4080 40.0000 1.7549 0.0000 0.0222 0.0000 1.0774
|
|
2 4 4 83.5658 40.0000 1.3540 0.0000 0.0222 0.0000 2.6397
|
|
2 4 2 58.0387 1.1862 3.9770 0.0000 0.0222 0.0000 1.0000
|
|
1 2 4 0.0000 0.0019 6.3000 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
|
|
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
|
|
31 ! Nr of torsions. at1;at2;at3;at4;;V1;V2;V3;p(tor1);p(cot1);n
|
|
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
|
|
0 1 4 0 -0.5473 25.3808 0.9931 -4.3407 -3.0000 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 2.0000 71.9948 -0.8805 -6.1274 -2.7831 0.0000 0.0000
|
|
0 4 4 0 2.0000 90.0000 -0.7837 -9.0000 -2.0000 0.0000 0.0000
|
|
4 1 4 4 -2.0000 90.0000 -0.0279 -7.5866 -0.1000 0.0000 0.0000
|
|
4 ! Nr of hydrogen bonds. at1;at2;at3;r(hb);p(hb1);p(hb2);p(hb3
|
|
3 2 3 2.0000 -2.0000 1.5000 19.5000
|
|
3 2 4 1.9000 -2.0000 1.7976 19.0000
|
|
4 2 3 1.9000 -2.0000 1.7976 19.0000
|
|
4 2 4 1.9000 -2.0000 1.7976 19.0000
|