forked from lijiext/lammps
79 lines
6.4 KiB
Plaintext
79 lines
6.4 KiB
Plaintext
DATE: 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
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39 ! Number of general parameters
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50.0000 !p(boc1)
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9.5469 !p(boc2)
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26.5405 !p(coa2)
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1.5105 !p(trip4)
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6.6630 !p(trip3)
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70.0000 !kc2
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1.0588 !p(ovun6)
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4.6000 !p(trip2)
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12.1176 !p(ovun7)
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13.3056 !p(ovun8)
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-70.1292 !p(trip1)
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0.0000 !Lower Taper-radius (swa)
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7.0000 !Upper Taper-radius (swb)
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0.0000 !not used
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33.8667 !p(val7)
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6.0891 !p(lp1)
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1.0563 !p(val9)
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2.0384 !p(val10)
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6.1431 !not used
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6.9290 !p(pen2)
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0.3989 !p(pen3)
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3.9954 !p(pen4)
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0.0000 !not used
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5.7796 !p(tor2)
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10.0000 !p(tor3)
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1.9487 !p(tor4)
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0.0000 !not used
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2.1645 !p(cot2)
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1.5591 !p(vdW1)
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0.1000 !Cutoff for bond order*100 (cutoff)
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2.1365 !p(coa4)
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0.6991 !p(ovun4)
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50.0000 !p(ovun3)
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1.8512 !p(val8)
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0.0000 !not used
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0.0000 !not used
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0.0000 !not used
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0.0000 !not used
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2.6962 !p(coa3)
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2 ! Nr of atoms; atomID;ro(sigma); Val;atom mass;Rvdw;Dij;gamma
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alfa;gamma(w);Val(angle);p(ovun5);n.u.;chiEEM;etaEEM;n.u.
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ro(pipi);p(lp2);Heat increment;p(boc4);p(boc3);p(boc5),n.u.;n.u.
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p(ovun2);p(val3);n.u.;Val(boc);p(val5);n.u.;n.u.;n.u.
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C 1.5807 4.0000 12.0000 2.1339 0.2705 0.9000 1.3561 4.0000
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7.0578 2.2030 4.0000 33.2433 79.5548 1.0000 7.0000 0.0000
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1.2857 0.0000 199.0303 25.5946 34.7987 33.8858 0.8563 0.0000
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-3.2763 4.0000 1.0564 4.0000 1.1829 1.8737 0.9340 10.7610
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H 0.8431 1.0000 1.0080 1.7993 0.0531 1.0206 -0.1000 1.0000
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5.1365 2.3597 1.0000 0.0000 121.1250 1.0000 7.0000 1.0000
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-0.1000 0.0000 62.4879 1.7831 10.0956 1.5343 1.0698 0.0000
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-39.1433 2.0000 1.0338 1.0000 1.4937 1.4730 0.2395 9.1813
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3 ! Nr of bonds; at1;at2;De(sigma);De(pi);De(pipi);p(be1);p(b
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p(be2);p(bo3);p(bo4);n.u.;p(bo1);p(bo2)
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1 1 143.8966 78.5316 96.1991 -0.6337 -1.0884 1.0000 19.6513 0.4644
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1.0466 -0.6287 8.3354 1.0000 -0.1410 7.4059 1.0000 0.0000
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1 2 142.2786 0.0000 0.0000 -0.7910 0.0000 1.0000 7.6804 0.6354
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8.9091 1.0000 0.0000 1.0000 -0.1759 9.1526 0.0000 0.0000
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2 2 166.9928 0.0000 0.0000 -0.2894 0.0000 1.0000 9.0000 0.7986
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22.4216 1.0000 0.0000 1.0000 -0.1025 5.0250 0.0000 0.0000
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1 ! Nr of off-diagonal terms. at1;at2;Dij;RvdW;alfa;ro(sigma);r
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1 2 0.0384 1.4571 8.0036 1.4872 -1.0000 -1.0000
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6 ! Nr of angles. at1;at2;at3;Thetao,o;p(val1);p(val2);p(coa1);
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1 1 1 66.9930 26.8666 1.3549 -0.9012 4.6851 18.8775 1.8087
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1 1 2 65.9137 8.8776 9.1600 0.0000 0.3144 0.0000 4.3449
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2 1 2 70.6653 32.2568 1.7885 0.0000 2.1528 0.0000 9.9760
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1 2 2 0.0000 40.0000 1.0000 0.0000 3.2849 0.0000 9.0719
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1 2 1 0.0000 33.4427 5.0679 0.0000 1.1188 0.0000 10.0000
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2 2 2 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400
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6 ! Nr of torsions. at1;at2;at3;at4;;V1;V2;V3;p(tor1);p(cot1);n
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1 1 1 1 0.0500 17.1779 0.1145 -3.7630 -1.4900 0.0000 0.0000
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1 1 1 2 -0.4619 27.8830 0.2611 -3.8205 -2.0485 0.0000 0.0000
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2 1 1 2 0.1629 22.7282 0.3893 -2.9569 -7.8729 0.0000 0.0000
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0 1 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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0 2 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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0 1 1 0 0.0000 50.0000 0.3000 -4.0000 -2.0000 0.0000 0.0000
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0 ! Nr of hydrogen bonds. at1;at2;at3;r(hb);p(hb1);p(hb2);p(hb3
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