Reactive MD-force field: Ni/C/H April 2009
39 ! Number of general parameters
50.0000 !p(boc1)
9.5469 !p(boc2)
26.5405 !p(coa2)
1.7224 !p(trip4)
6.8702 !p(trip3)
60.4850 !kc2
1.0588 !p(ovun6)
4.6000 !p(trip2)
12.1176 !p(ovun6)
13.3056 !p(ovun8)
-70.5044 !p(trip1)
0.0000 !Lower Taper-radius (swa)
10.0000 !Upper Taper-radius (swb)
2.8793 !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)
0.3842 !p(pen3)
2.9294 !p(pen4)
-2.4837 !Not used
5.7796 !p(tor2)
10.0000 !p(tor3)
1.9487 !p(tor4)
-1.2327 !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)
0.5000 !Not used
20.0000 !Not used
5.0000 !not used
0.0000 !not used)
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 1.3831 4.0000 12.0000 1.8814 0.1923 0.9000 1.1363 4.0000
9.7821 2.1317 4.0000 30.0000 79.5548 5.9666 7.0000 0.0000
1.2071 0.0000 186.1720 9.0068 34.9357 13.5366 0.8563 0.0000
-2.8983 2.5675 1.0564 4.0000 2.9663 0.0000 0.0000 0.0000
H 0.8873 1.0000 1.0080 1.5420 0.0598 0.6883 -0.1000 1.0000
8.1910 30.9706 1.0000 0.0000 121.1250 3.5768 10.5896 1.0000
-0.1000 0.0000 54.0596 1.3986 2.1457 0.0003 1.0698 0.0000
-15.7683 2.1488 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000
Ni 1.8201 2.0000 58.6900 1.9449 0.1880 0.8218 0.1000 2.0000
12.1594 3.8387 2.0000 0.0000 0.0000 4.8038 7.3852 0.0000
-1.0000 0.0000 95.6300 50.6786 0.6762 0.0981 0.8563 0.0000
-3.7733 3.6035 1.0338 8.0000 2.5791 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 1 143.3883 96.3926 76.4404 -0.7767 -0.4710 1.0000 34.9900 0.5108
0.4271 -0.1116 9.0638 1.0000 -0.0840 6.7452 1.0000 0.0000
1 2 181.9084 0.0000 0.0000 -0.4768 0.0000 1.0000 6.0000 0.7499
12.8085 1.0000 0.0000 1.0000 -0.0608 6.9928 0.0000 0.0000
2 2 168.2342 0.0000 0.0000 -0.2191 0.0000 1.0000 6.0000 1.0062
6.1152 1.0000 0.0000 1.0000 -0.0889 6.0000 0.0000 0.0000
1 3 83.5810 9.0383 0.0000 0.2531 -0.2000 1.0000 16.0000 0.0529
1.4085 -0.1113 13.3900 1.0000 -0.1436 4.5683 1.0000 0.0000
2 3 114.7566 0.0000 0.0000 -0.8939 0.0000 1.0000 6.0000 0.1256
0.1054 1.0000 0.0000 1.0000 -0.1196 5.0815 0.0000 0.0000
3 3 91.2220 0.0000 0.0000 -0.2538 -0.2000 0.0000 16.0000 0.2688
1.4651 -0.2000 15.0000 1.0000 -0.1435 4.3908 0.0000 0.0000
3 ! Nr of off-diagonal terms. at1;at2;Dij;RvdW;alfa;ro(sigma);ro(pi);ro(pipi)
1 2 0.1188 1.4017 9.8545 1.1203 -1.0000 -1.0000
1 3 0.0800 1.7085 10.0895 1.5504 1.4005 -1.0000
2 3 0.0366 1.7306 11.1019 1.2270 -1.0000 -1.0000
18 ! Nr of angles. at1;at2;at3;Thetao,o;p(val1);p(val2);p(coa1);p(val7);p(pen1);p(val4)
1 1 1 72.7917 38.5829 0.7209 0.0000 0.1409 17.4509 1.0670
1 1 2 72.1533 14.2108 6.2512 0.0000 0.0100 0.0000 1.1022
2 1 2 73.2608 24.9703 3.7807 0.0000 0.1335 0.0000 3.0461
1 2 2 0.0000 0.0000 6.0000 0.0000 0.0000 0.0000 1.0400
1 2 1 0.0000 7.5000 5.0000 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 3 1 62.5000 16.6806 0.7981 0.0000 0.9630 0.0000 1.0711
1 1 3 87.6241 12.6504 1.8145 0.0000 0.6154 0.0000 1.5298
3 1 3 100.0000 40.4895 1.6455 0.0000 0.0100 0.0000 1.7667
1 3 3 5.0994 3.1824 0.7016 0.0000 0.7465 0.0000 2.2665
2 3 2 106.3969 30.0000 0.9614 0.0000 1.9664 0.0000 2.2693
2 2 3 0.0000 26.3327 4.6867 0.0000 0.8177 0.0000 1.0404
3 2 3 0.0000 60.0000 1.8471 0.0000 0.6331 0.0000 1.8931
2 3 3 30.3748 1.0000 4.8528 0.0000 0.1019 0.0000 3.1660
2 3 3 180.0000 -27.2489 8.3752 0.0000 0.8112 0.0000 1.0004
1 3 2 97.5742 10.9373 2.5200 0.0000 1.8558 0.0000 1.0000
1 2 3 0.0000 0.2811 1.1741 0.0000 0.9136 0.0000 3.8138
2 1 3 84.0006 45.0000 0.6271 0.0000 3.0000 0.0000 1.0000
12 ! Nr of torsions. at1;at2;at3;at4;;V1;V2;V3;p(tor1);p(cot1);n.u;n.u.
1 1 1 1 -0.5000 53.0886 -0.1335 -6.2875 -1.9524 0.0000 0.0000
1 1 1 2 -0.4614 29.0459 0.2551 -4.8555 -2.7007 0.0000 0.0000
2 1 1 2 -0.2833 31.2867 0.2965 -4.8828 -2.4652 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 1 0 0.0000 50.0000 0.3000 -4.0000 -2.0000 0.0000 0.0000
1 1 1 3 0.0000 5.0000 0.4000 -6.0000 0.0000 0.0000 0.0000
3 1 1 3 0.0000 44.3024 0.4000 -4.0000 0.0000 0.0000 0.0000
2 1 1 3 0.0000 21.7038 0.0100 -4.0000 0.0000 0.0000 0.0000
2 1 3 1 0.0000 5.2500 0.0100 -6.0000 0.0000 0.0000 0.0000
1 1 3 1 0.0000 5.1676 0.0100 -5.9539 0.0000 0.0000 0.0000
1 1 3 2 0.0000 5.1676 0.0100 -5.9539 0.0000 0.0000 0.0000
0 ! Nr of hydrogen bonds. at1;at2;at3;r(hb);p(hb1);p(hb2);p(hb3)