1DATE: 2017-11-20 CONTRIBUTOR: Michal Kanski michal.kanski@uj.edu.pl CITATION: Michal Kanski, Dawid Maciazek, Zbigniew Postawa, Adri C.T. van Duin, Chowdhury Ashraf, and Barbara J. Garrison Development of a Charge-Implicit ReaxFF Potential for Hydrocarbon Systems, J. Phys. Chem. Lett., 2018, 9, pp 359–363, DOI: 10.1021/acs.jpclett.7b03155 2 39 ! Number of general parameters 3 50.0000 !p(boc1) 4 9.5469 !p(boc2) 5 26.5405 !p(coa2) 6 1.5105 !p(trip4) 7 6.6630 !p(trip3) 8 70.0000 !kc2 9 1.0588 !p(ovun6) 10 4.6000 !p(trip2) 11 12.1176 !p(ovun7) 12 13.3056 !p(ovun8) 13 -70.1292 !p(trip1) 14 0.0000 !Lower Taper-radius (swa) 15 7.0000 !Upper Taper-radius (swb) 16 0.0000 !not used 17 33.8667 !p(val7) 18 6.0891 !p(lp1) 19 1.0563 !p(val9) 20 2.0384 !p(val10) 21 6.1431 !not used 22 6.9290 !p(pen2) 23 0.3989 !p(pen3) 24 3.9954 !p(pen4) 25 0.0000 !not used 26 5.7796 !p(tor2) 27 10.0000 !p(tor3) 28 1.9487 !p(tor4) 29 0.0000 !not used 30 2.1645 !p(cot2) 31 1.5591 !p(vdW1) 32 0.1000 !Cutoff for bond order*100 (cutoff) 33 2.1365 !p(coa4) 34 0.6991 !p(ovun4) 35 50.0000 !p(ovun3) 36 1.8512 !p(val8) 37 0.0000 !not used 38 0.0000 !not used 39 0.0000 !not used 40 0.0000 !not used 41 2.6962 !p(coa3) 42 2 ! Nr of atoms; atomID;ro(sigma); Val;atom mass;Rvdw;Dij;gamma 43 alfa;gamma(w);Val(angle);p(ovun5);n.u.;chiEEM;etaEEM;n.u. 44 ro(pipi);p(lp2);Heat increment;p(boc4);p(boc3);p(boc5),n.u.;n.u. 45 p(ovun2);p(val3);n.u.;Val(boc);p(val5);n.u.;n.u.;n.u. 46 C 1.5807 4.0000 12.0000 2.1339 0.2705 0.9000 1.3561 4.0000 47 7.0578 2.2030 4.0000 33.2433 79.5548 1.0000 7.0000 0.0000 48 1.2857 0.0000 199.0303 25.5946 34.7987 33.8858 0.8563 0.0000 49 -3.2763 4.0000 1.0564 4.0000 1.1829 1.8737 0.9340 10.7610 50 H 0.8431 1.0000 1.0080 1.7993 0.0531 1.0206 -0.1000 1.0000 51 5.1365 2.3597 1.0000 0.0000 121.1250 1.0000 7.0000 1.0000 52 -0.1000 0.0000 62.4879 1.7831 10.0956 1.5343 1.0698 0.0000 53 -39.1433 2.0000 1.0338 1.0000 1.4937 1.4730 0.2395 9.1813 54 3 ! Nr of bonds; at1;at2;De(sigma);De(pi);De(pipi);p(be1);p(b 55 p(be2);p(bo3);p(bo4);n.u.;p(bo1);p(bo2) 56 1 1 143.8966 78.5316 96.1991 -0.6337 -1.0884 1.0000 19.6513 0.4644 57 1.0466 -0.6287 8.3354 1.0000 -0.1410 7.4059 1.0000 0.0000 58 1 2 142.2786 0.0000 0.0000 -0.7910 0.0000 1.0000 7.6804 0.6354 59 8.9091 1.0000 0.0000 1.0000 -0.1759 9.1526 0.0000 0.0000 60 2 2 166.9928 0.0000 0.0000 -0.2894 0.0000 1.0000 9.0000 0.7986 61 22.4216 1.0000 0.0000 1.0000 -0.1025 5.0250 0.0000 0.0000 62 1 ! Nr of off-diagonal terms. at1;at2;Dij;RvdW;alfa;ro(sigma);r 63 1 2 0.0384 1.4571 8.0036 1.4872 -1.0000 -1.0000 64 6 ! Nr of angles. at1;at2;at3;Thetao,o;p(val1);p(val2);p(coa1); 65 1 1 1 66.9930 26.8666 1.3549 -0.9012 4.6851 18.8775 1.8087 66 1 1 2 65.9137 8.8776 9.1600 0.0000 0.3144 0.0000 4.3449 67 2 1 2 70.6653 32.2568 1.7885 0.0000 2.1528 0.0000 9.9760 68 1 2 2 0.0000 40.0000 1.0000 0.0000 3.2849 0.0000 9.0719 69 1 2 1 0.0000 33.4427 5.0679 0.0000 1.1188 0.0000 10.0000 70 2 2 2 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400 71 6 ! Nr of torsions. at1;at2;at3;at4;;V1;V2;V3;p(tor1);p(cot1);n 72 1 1 1 1 0.0500 17.1779 0.1145 -3.7630 -1.4900 0.0000 0.0000 73 1 1 1 2 -0.4619 27.8830 0.2611 -3.8205 -2.0485 0.0000 0.0000 74 2 1 1 2 0.1629 22.7282 0.3893 -2.9569 -7.8729 0.0000 0.0000 75 0 1 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76 0 2 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77 0 1 1 0 0.0000 50.0000 0.3000 -4.0000 -2.0000 0.0000 0.0000 78 0 ! Nr of hydrogen bonds. at1;at2;at3;r(hb);p(hb1);p(hb2);p(hb3 79