2014-10-09 11:24:00 +08:00
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DATE: 2011-02-18 DATE: 2010-11-03 DATE: 2010-02-19 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Chenoweth, van Duin and Goddard, J Phys Chem A, 112, 1040-1053 (2008) COMMENT: Reactive MD-force field c/h/o combustion force field: Chenoweth, K.; van Duin, A.C.T.; Goddard, W.A. J. Phys. Chem. A 2008, 112, 1040-1053.
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2010-02-20 03:05:26 +08:00
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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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2010-11-04 05:30:23 +08:00
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70.0000 !kc2
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2010-02-20 03:05:26 +08:00
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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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10.0000 !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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2011-02-19 11:53:12 +08:00
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0.0000 !not used
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2010-02-20 03:05:26 +08:00
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2.6962 !p(coa3)
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3 ! Nr of atoms; atomID;ro(sigma); Val;atom mass;Rvdw;Dij;gamma;ro(pi);Val(e)
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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 1.3825 4.0000 12.0000 1.9133 0.1853 0.9000 1.1359 4.0000
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9.7602 2.1346 4.0000 33.2433 79.5548 5.8678 7.0000 0.0000
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1.2104 0.0000 199.0303 8.6991 34.7289 13.3894 0.8563 0.0000
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-2.8983 2.5000 1.0564 4.0000 2.9663 0.0000 0.0000 0.0000
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H 0.7853 1.0000 1.0080 1.5904 0.0419 1.0206 -0.1000 1.0000
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9.3557 5.0518 1.0000 0.0000 121.1250 5.3200 7.4366 1.0000
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-0.1000 0.0000 62.4879 1.9771 3.3517 0.7571 1.0698 0.0000
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-15.7683 2.1488 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000
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O 1.2477 2.0000 15.9990 1.9236 0.0904 1.0503 1.0863 6.0000
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10.2127 7.7719 4.0000 36.9573 116.0768 8.5000 8.9989 2.0000
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0.9088 1.0003 60.8726 20.4140 3.3754 0.2702 0.9745 0.0000
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-3.6141 2.7025 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000
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6 ! Nr of bonds; at1;at2;De(sigma);De(pi);De(pipi);p(be1);p(bo5);13corr;n.u.;p(bo6),p(ovun1)
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p(be2);p(bo3);p(bo4);n.u.;p(bo1);p(bo2)
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1 1 156.5953 100.0397 80.0000 -0.8157 -0.4591 1.0000 37.7369 0.4235
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0.4527 -0.1000 9.2605 1.0000 -0.0750 6.8316 1.0000 0.0000
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1 2 170.2316 0.0000 0.0000 -0.5931 0.0000 1.0000 6.0000 0.7140
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5.2267 1.0000 0.0000 1.0000 -0.0500 6.8315 0.0000 0.0000
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2 2 156.0973 0.0000 0.0000 -0.1377 0.0000 1.0000 6.0000 0.8240
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2.9907 1.0000 0.0000 1.0000 -0.0593 4.8358 0.0000 0.0000
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1 3 160.4802 105.1693 23.3059 -0.3873 -0.1613 1.0000 10.8851 1.0000
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0.5341 -0.3174 7.0303 1.0000 -0.1463 5.2913 0.0000 0.0000
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3 3 60.1463 176.6202 51.1430 -0.2802 -0.1244 1.0000 29.6439 0.9114
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0.2441 -0.1239 7.6487 1.0000 -0.1302 6.2919 1.0000 0.0000
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2 3 180.4373 0.0000 0.0000 -0.8074 0.0000 1.0000 6.0000 0.5514
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1.2490 1.0000 0.0000 1.0000 -0.0657 5.0451 0.0000 0.0000
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3 ! Nr of off-diagonal terms. at1;at2;Dij;RvdW;alfa;ro(sigma);ro(pi);ro(pipi)
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1 2 0.1219 1.4000 9.8442 1.1203 -1.0000 -1.0000
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2 3 0.0344 1.6800 10.3247 0.9013 -1.0000 -1.0000
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1 3 0.1131 1.8523 9.8442 1.2775 1.1342 1.0621
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18 ! Nr of angles. at1;at2;at3;Thetao,o;p(val1);p(val2);p(coa1);p(val7);p(pen1);p(val4)
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1 1 1 67.2326 22.0695 1.6286 0.0000 1.7959 15.4141 1.8089
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1 1 2 65.2527 14.3185 6.2977 0.0000 0.5645 0.0000 1.1530
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2 1 2 70.0840 25.3540 3.4508 0.0000 0.0050 0.0000 3.0000
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1 2 2 0.0000 0.0000 6.0000 0.0000 0.0000 0.0000 1.0400
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1 2 1 0.0000 3.4110 7.7350 0.0000 0.0000 0.0000 1.0400
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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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1 1 3 49.5561 7.3771 4.9568 0.0000 0.7533 15.9906 1.0010
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3 1 3 77.1171 39.8746 2.5403 -24.3902 1.7740 -42.9758 2.1240
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2 1 3 65.0000 14.2057 4.8649 0.0000 0.3504 0.0000 1.7185
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1 3 1 74.3994 44.7500 0.7982 0.0000 3.0000 0.0000 1.0528
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1 3 3 77.9854 36.6201 2.0201 0.0000 0.7434 67.0264 3.0000
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3 3 3 80.7324 30.4554 0.9953 0.0000 1.6310 50.0000 1.0783
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1 3 2 71.5018 21.7062 0.4735 0.0000 0.5186 0.0000 1.1793
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2 3 3 84.9468 23.3540 1.5057 0.0000 2.6374 0.0000 1.3023
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2 3 2 77.0645 10.4737 1.2895 0.0000 0.9924 0.0000 1.1043
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1 2 3 0.0000 25.0000 3.0000 0.0000 1.0000 0.0000 1.0400
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3 2 3 0.0000 0.0148 6.0000 0.0000 0.0000 0.0000 1.0400
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2 2 3 0.0000 9.7025 6.0000 0.0000 0.0000 0.0000 1.0400
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26 ! Nr of torsions. at1;at2;at3;at4;;V1;V2;V3;p(tor1);p(cot1);n.u;n.u.
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1 1 1 1 -0.2500 11.5822 0.1879 -4.7057 -2.2047 0.0000 0.0000
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1 1 1 2 -0.2500 31.2596 0.1709 -4.6391 -1.9002 0.0000 0.0000
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2 1 1 2 -0.1770 30.0252 0.4340 -5.0019 -2.0697 0.0000 0.0000
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1 1 1 3 -0.7098 22.2951 0.0060 -2.5000 -2.1688 0.0000 0.0000
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2 1 1 3 -0.3568 22.6472 0.6045 -4.0088 -1.0000 0.0000 0.0000
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3 1 1 3 -0.0528 6.8150 0.7498 -5.0913 -1.0000 0.0000 0.0000
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1 1 3 1 2.0007 25.5641 -0.0608 -2.6456 -1.1766 0.0000 0.0000
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1 1 3 2 -1.1953 42.1545 -1.0000 -8.0821 -1.0000 0.0000 0.0000
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2 1 3 1 -0.9284 34.3952 0.7285 -2.5440 -2.4641 0.0000 0.0000
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2 1 3 2 -2.5000 79.6980 1.0000 -3.5697 -2.7501 0.0000 0.0000
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1 1 3 3 -0.0179 5.0603 -0.1894 -2.5000 -2.0399 0.0000 0.0000
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2 1 3 3 -0.5583 80.0000 1.0000 -4.4000 -3.0000 0.0000 0.0000
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3 1 3 1 -2.5000 76.0427 -0.0141 -3.7586 -2.9000 0.0000 0.0000
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3 1 3 2 0.0345 78.9586 -0.6810 -4.1777 -3.0000 0.0000 0.0000
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3 1 3 3 -2.5000 66.3525 0.3986 -3.0293 -3.0000 0.0000 0.0000
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1 3 3 1 2.5000 -0.5332 1.0000 -3.5096 -2.9000 0.0000 0.0000
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1 3 3 2 -2.5000 3.3219 0.7180 -5.2021 -2.9330 0.0000 0.0000
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2 3 3 2 2.2500 -6.2288 1.0000 -2.6189 -1.0000 0.0000 0.0000
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1 3 3 3 0.0531 -17.3983 1.0000 -2.5000 -2.1584 0.0000 0.0000
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2 3 3 3 0.4723 -12.4144 -1.0000 -2.5000 -1.0000 0.0000 0.0000
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3 3 3 3 -2.5000 -25.0000 1.0000 -2.5000 -1.0000 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 2 3 0 0.0000 0.1000 0.0200 -2.5415 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 3 3 0 0.5511 25.4150 1.1330 -5.1903 -1.0000 0.0000 0.0000
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1 ! Nr of hydrogen bonds. at1;at2;at3;r(hb);p(hb1);p(hb2);p(hb3)
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3 2 3 1.9682 -4.4628 1.7976 3.0000
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