Reax-force field as described in Sanz-Navarro et al. (Molecular Dynamics Simulations of the Interactions between Platinum Clusters and Carbon Platelets). For parameter names see the supplement of Nielson et al. (JPC-A 2005)
39 ! Number of general parameters
50.0000 !p(boc1)
9.5469 !p(boc2)
26.5405 !p(coa2)
4.6420 !Triple bond stabilisation parameter
7.2181 !Triple bond stabilisation parameter
0.0000 !kc2
1.0588 !p(ovun6)
9.0000 !Triple bond stabilisation parameter
11.2373 !p(ovun7)
13.3056 !p(ovun8)
-15.0000 !Triple bond stabilization energy
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)
0.3989 !p(pen3)
3.9954 !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(cot22)
1.5591 !p(vdW1)
0.1000 !Cutoff for bond order (*100) (cutoff)
2.1365 !p(coa4)
0.6991 !p(ovun4)
1.2593 !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)
4 !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 1.3644 4.0000 12.0000 1.9803 0.1720 0.8712 1.2395 4.0000
9.4734 2.1241 4.0000 31.8793 79.5548 5.7254 6.9235 0.0000
1.2636 0.0000 -0.0537 5.7133 33.5629 11.9957 0.8563 0.0000
-2.8983 4.7820 1.0564 4.0000 2.9663 0.0000 0.0000 0.0000
H 0.6853 1.0000 1.0080 1.3588 0.0622 0.9895 -0.1000 1.0000
9.3992 5.0518 1.0000 0.0000 121.1250 5.7873 7.4100 1.0000
-0.1000 0.0000 -0.1609 2.5817 4.1491 1.2385 1.0698 0.0000
-15.7683 2.1488 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000
Pt 1.9318 2.0000 195.0800 2.0163 0.2920 0.6396 -1.0000 2.0000
12.3885 6.1726 2.0000 0.0000 0.0000 6.3388 5.7617 0.0000
-1.0000 0.0000 143.1770 22.5697 7.4147 0.1552 0.8563 0.0000
-7.3154 1.8009 1.0338 5.0000 2.5791 0.0000 0.0000 0.0000
X -0.1000 2.0000 1.0080 2.0000 0.0000 1.0000 -0.1000 6.0000
10.0000 2.5000 4.0000 0.0000 0.0000 8.5000 1.5000 0.0000
-0.1000 0.0000 -2.3700 8.7410 13.3640 0.6690 0.9745 0.0000
-11.0000 2.7466 1.0338 6.2998 2.8793 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 1 139.8093 110.6913 77.2102 0.2737 -0.7584 1.0000 38.4226 0.3288
0.1235 -0.2010 8.6973 1.0000 -0.1042 6.1688 1.0000 0.0000
1 2 160.3488 0.0000 0.0000 -0.4750 0.0000 1.0000 6.0000 0.7128
5.9163 1.0000 0.0000 1.0000 -0.0440 5.6835 0.0000 0.0000
2 2 167.4522 0.0000 0.0000 -0.3573 0.0000 1.0000 6.0000 0.7489
9.6471 1.0000 0.0000 1.0000 -0.0169 5.9140 0.0000 0.0000
1 3 141.0293 0.0000 0.0000 0.0368 -0.2000 1.0000 16.0000 0.4061
0.1200 -0.2000 15.0000 1.0000 -0.1400 6.7008 1.0000 0.0000
2 3 160.2066 0.0000 0.0000 -0.2235 0.0000 1.0000 6.0000 0.3378
17.4884 1.0000 0.0000 1.0000 -0.0531 10.4657 0.0000 0.0000
3 3 98.9857 0.0000 0.0000 -0.2768 -0.2000 0.0000 16.0000 0.2903
0.7541 -0.2000 15.0000 1.0000 -0.0931 4.7088 0.0000 0.0000
3 ! Nr of off-diagonal terms.
at1;at2;Dij;RvdW;alfa;ro(sigma);ro(pi);ro(pipi)
1 2 0.0435 1.6842 10.3839 1.0687 -1.0000 -1.0000
1 3 0.0800 1.5534 13.5470 1.7857 -1.0000 -1.0000
2 3 0.0382 1.8337 11.7280 1.6046 -1.0000 -1.0000
17 ! Nr of angles.
at1;at2;at3;Thetao,o;p(val1);p(val2);p(coa1);p(val7);p(pen1);p(val4)
1 1 1 75.8304 33.9168 0.8043 0.0000 0.1780 10.5736 1.0400
1 1 2 69.6421 9.2578 3.6521 0.0000 0.0058 0.0000 1.0400
2 1 2 75.4958 14.5436 2.7438 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 46.8437 17.7937 6.9466 0.0000 0.1276 0.0000 2.8158
3 1 3 40.9228 18.5964 6.8639 0.0000 0.1000 0.0000 1.0587
1 3 3 37.4285 1.0000 1.0136 0.0000 0.5801 0.0000 2.5988
1 3 1 37.5291 7.4679 1.6697 0.0000 1.0031 0.0000 2.2937
2 1 3 33.8363 11.6424 2.9259 0.0000 0.9059 0.0000 3.0000
1 3 2 86.0878 1.3988 0.2231 0.5000 1.3748 0.0000 1.5790
1 2 3 0.0000 2.3184 0.5764 0.0000 0.1752 0.0000 1.0618
2 3 2 57.3916 22.7625 0.8385 0.0000 1.9462 0.0000 1.1000
2 2 3 0.0000 3.3503 1.6083 0.0000 0.3066 0.0000 1.5060
3 2 3 0.0000 3.8954 2.7531 0.0000 0.6569 0.0000 2.9482
2 3 3 88.3592 5.8119 4.6578 0.0000 1.1634 0.0000 1.6383
6 ! Nr of torsions. at1;at2;at3;at4;;V1;V2;V3;p(tor1);p(cot1);n.u;n.u.
1 1 1 1 0.0000 38.9174 0.3649 -8.2931 -2.0127 0.0000 0.0000
1 1 1 2 0.0000 49.1001 0.2713 -8.5284 -1.5309 0.0000 0.0000
2 1 1 2 0.0000 34.0265 0.3804 -6.3917 -0.9965 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 0.6675 0.0000 -8.2352 0.0000 0.0000 0.0000
0 ! Nr of hydrogen bonds. at1;at2;at3;r(hb);p(hb1);p(hb2);p(hb3)