DATE: 2010-02-19 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Strachan et al, Phys Rev Lett, 91, 098301 (2003) COMMENT: Reactive MD-force field nitramines (RDX/HMX/TATB/PETN): Strachan, A.; et al. Phys. Rev. Lett. 2003, 91, 098301 39 ! Number of general parameters 50.0000 !Overcoordination parameter 4.3822 !Overcoordination parameter 21.2839 !Valency angle conjugation parameter 3.0000 !Triple bond stabilisation parameter 6.5000 !Triple bond stabilisation parameter 53.9706 !C2-correction 1.0053 !Undercoordination parameter 9.0000 !Triple bond stabilisation parameter 7.6280 !Undercoordination parameter 14.5067 !Undercoordination parameter -10.0198 !Triple bond stabilization energy 0.0000 !Lower Taper-radius 10.0000 !Upper Taper-radius 2.8793 !Not used 33.8667 !Valency undercoordination 25.6125 !Valency angle/lone pair parameter 1.1177 !Valency angle 1.9645 !Valency angle parameter 6.1431 !Not used 6.6623 !Double bond/angle parameter 0.1809 !Double bond/angle parameter: overcoord 3.9954 !Double bond/angle parameter: overcoord -2.4837 !Not used 4.8815 !Torsion/BO parameter 10.0000 !Torsion overcoordination 2.3276 !Torsion overcoordination -1.2327 !Conjugation 0 (not used) 1.7905 !Conjugation 1.5591 !vdWaals shielding 0.1000 !Cutoff for bond order (*100) 2.8921 !Valency angle conjugation parameter 1.6356 !Overcoordination parameter 5.6937 !Overcoordination parameter 2.5067 !Valency/lone pair parameter 0.5000 !Not used 20.0000 !Not used 5.0000 !Molecular energy (not used) 0.0000 !Molecular energy (not used) 1.6052 !Valency angle conjugation parameter 4 ! Nr of atoms; cov.r; valency;a.m;Rvdw;Evdw;gammaEEM;cov.r2;# alfa;gammavdW;valency;Eunder;Eover;chiEEM;etaEEM;n.u. cov r3;Elp;Heat inc.;n.u.;n.u.;n.u.;n.u. ov/un;val1;n.u.;val3,vval4 C 1.3647 4.0000 12.0000 1.9091 0.1597 0.8712 1.2018 4.0000 9.5729 2.7769 4.0000 35.6314 79.5548 5.7254 6.9235 0.0000 1.2661 0.0000 -0.0526 5.0514 29.6014 11.9957 0.8563 0.0000 -17.6107 2.9280 1.0564 4.0000 2.9663 1.6737 0.1421 14.0707 H 0.6650 1.0000 1.0080 1.6054 0.0601 0.7625 -0.1000 1.0000 9.3943 4.3633 1.0000 0.0000 121.1250 3.8196 9.8832 1.0000 -0.1000 0.0000 -0.1611 3.5942 2.8307 1.0000 1.0698 0.0000 -18.1553 3.0626 1.0338 1.0000 2.8793 1.2669 0.0139 12.4538 B 1.2568 3.0000 10.8110 1.2701 0.1586 0.5400 0.9900 3.0000 10.0865 2.0000 3.0000 31.9142 80.0000 2.3294 5.0957 0.0000 -1.3000 0.0000 -2.3700 13.1142 3.5132 0.4765 0.0000 0.0000 -7.3948 3.5000 1.0564 3.0000 2.8413 1.8463 0.2767 16.2666 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; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6 pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr 1 1 142.9877 117.7932 70.0184 0.2152 -1.0820 1.0092 50.0568 0.1436 0.1120 -0.1904 8.5003 1.0000 -0.0966 5.9567 1.0000 0.0000 1 2 167.5082 0.0000 0.0000 -0.4457 0.0000 1.0000 6.0000 0.6385 18.9826 1.0000 0.0000 1.0000 -0.0093 8.5218 0.0000 0.0000 2 2 187.8546 0.0000 0.0000 -0.3116 0.0000 1.0000 6.0000 0.6810 8.6056 1.0000 0.0000 1.0000 -0.0186 5.7036 0.0000 0.0000 1 3 87.2046 87.2719 0.0000 0.6389 -0.5211 1.0000 18.9617 0.3999 3.3394 -0.0684 14.3527 1.0000 -0.2034 7.1462 1.0000 0.0000 2 3 156.4418 0.0000 0.0000 -0.4687 -0.3000 1.0000 25.0000 0.5711 4.9151 0.0000 0.0000 1.0000 -0.0448 5.0368 1.0000 0.0000 3 3 95.8586 0.0000 0.0000 0.4809 -0.2500 1.0000 25.0000 0.4061 0.4195 -0.2000 15.0000 1.0000 -0.1125 5.2754 1.0000 0.0000 3 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2 1 2 0.0456 1.7209 10.4263 1.0384 -1.0000 -1.0000 1 3 0.1479 1.6161 10.0027 1.5561 1.2444 -1.0000 2 3 0.0493 1.5271 10.7353 1.1092 -1.0000 -1.0000 11 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2;val(bo) 1 1 1 77.0860 49.1556 0.7273 0.0000 0.0933 15.5317 1.0400 1 1 2 70.3831 11.5011 7.4039 0.0000 0.0337 0.0000 1.0400 2 1 2 69.7271 12.9817 2.0676 0.0000 0.0839 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 3.2164 7.2937 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 2 3 2 65.0000 25.0000 2.0000 0.0000 2.0000 0.0000 1.0400 1 1 3 61.5194 22.1710 1.6392 0.0000 2.0969 0.0000 1.0400 1 3 3 68.9652 20.0561 0.9409 0.0000 0.4993 0.0000 1.0400 3 1 3 76.7750 21.9876 0.9829 0.0000 0.1046 0.0000 1.0400 1 3 1 0.0000 23.2250 1.0000 0.0000 1.0000 0.0000 1.0400 14 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n 1 1 1 1 0.0000 35.6556 0.2614 -6.3913 -1.7021 0.0000 0.0000 1 1 1 2 0.0000 61.9992 0.3134 -6.6967 -1.8570 0.0000 0.0000 2 1 1 2 0.0000 46.5929 0.3206 -5.5976 -1.0363 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 12.4562 0.0000 -3.6133 -1.2327 0.0000 0.0000 3 3 3 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 1 1 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 3 1 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 1 1 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 3 3 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 3 1 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0 2 3 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0 2 3 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0    ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1