Reactive MD-force field: Water/noble gas ! Optimized for Hydrogen/Oxyg(on 09/21/09,H switch in HO2) 39 ! Number of general parameters 50.0000 !Overcoordination parameter 9.5469 !Overcoordination parameter 26.5405 !Valency angle conjugation parameter 1.7224 !Triple bond stabilisation parameter 6.8702 !Triple bond stabilisation parameter 60.4850 !C2-correction 1.0588 !Undercoordination parameter 4.6000 !Triple bond stabilisation parameter 12.1176 !Undercoordination parameter 13.3056 !Undercoordination parameter -70.5044 !Triple bond stabilization energy 0.0000 !Lower Taper-radius 10.0000 !Upper Taper-radius 2.8793 !Not used 33.8667 !Valency undercoordination 6.0891 !Valency angle/lone pair parameter 1.0563 !Valency angle 2.0384 !Valency angle parameter 6.1431 !Not used 6.9290 !Double bond/angle parameter 0.3989 !Double bond/angle parameter: overcoord 3.9954 !Double bond/angle parameter: overcoord -2.4837 !Not used 5.7796 !Torsion/BO parameter 10.0000 !Torsion overcoordination 1.9487 !Torsion overcoordination -1.2327 !Conjugation 0 (not used) 2.1645 !Conjugation 1.5591 !vdWaals shielding 0.1000 !Cutoff for bond order (*100) 2.1365 !Valency angle conjugation parameter 0.6991 !Overcoordination parameter 50.0000 !Overcoordination parameter 1.8512 !Valency/lone pair parameter 0.5000 !Not used 20.0000 !Not used 5.0000 !Molecular energy (not used) 0.0000 !Molecular energy (not used) 2.6962 !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 1.3817 4.0000 12.0000 1.8903 0.1838 0.9000 1.1341 4.0000 9.7559 2.1346 4.0000 34.9350 79.5548 5.9666 7.0000 0.0000 1.2114 0.0000 202.5551 8.9539 34.9289 13.5366 0.8563 0.0000 -2.8983 2.5000 1.0564 4.0000 2.9663 0.0000 0.0000 0.0000 H 0.7060 1.0000 1.0080 1.7219 0.0837 1.0000 -0.1000 1.0000 8.1050 33.2894 1.0000 0.0000 121.1250 6.2020 7.5000 1.0000 -0.1000 0.0000 61.6606 4.1039 2.8410 0.0003 1.0698 0.0000 -27.3241 4.2733 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000 O 1.4081 2.0000 15.9990 2.4347 0.0928 1.0000 1.1111 6.0000 9.8475 13.8449 4.0000 29.4458 116.0768 8.5000 7.5000 2.0000 0.9049 0.8435 59.0626 1.4269 0.8500 0.0021 0.9745 0.0000 -3.5104 5.5000 1.0000 4.0000 2.9225 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 2.0000 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 1 158.2004 99.1897 78.0000 -0.7738 -0.4550 1.0000 37.6117 0.4147 0.4590 -0.1000 9.1628 1.0000 -0.0777 6.7268 1.0000 0.0000 1 2 169.4760 0.0000 0.0000 -0.6083 0.0000 1.0000 6.0000 0.7652 5.2290 1.0000 0.0000 1.0000 -0.0500 6.9136 0.0000 0.0000 2 2 157.5488 0.0000 0.0000 -0.1661 0.0000 1.0000 6.0000 0.8127 6.2500 1.0000 0.0000 1.0000 -0.0346 5.8275 0.0000 0.0000 1 3 158.6946 107.4583 23.3136 -0.4240 -0.1743 1.0000 10.8209 1.0000 0.5322 -0.3113 7.0000 1.0000 -0.1447 5.2450 0.0000 0.0000 3 3 122.9794 211.2666 50.1000 1.0000 -0.2001 1.0000 12.0864 0.4968 0.1958 -0.2720 7.0567 1.0000 -0.1101 7.0000 1.0000 0.0000 2 3 216.7852 0.0000 0.0000 -1.0000 0.0000 1.0000 6.0000 1.5000 1.6492 1.0000 0.0000 0.0000 -0.1610 4.0000 0.0000 0.0000 3 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2 1 2 0.1239 1.4004 9.8467 1.1210 -1.0000 -1.0000 2 3 0.0377 1.2594 11.6668 0.9951 -1.0000 -1.0000 1 3 0.1156 1.8520 9.8317 1.2854 1.1352 1.0706 18 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2 1 1 1 59.0573 30.7029 0.7606 0.0000 0.7180 6.2933 1.1244 1 1 2 65.7758 14.5234 6.2481 0.0000 0.5665 0.0000 1.6255 2 1 2 70.2607 25.2202 3.7312 0.0000 0.0050 0.0000 2.7500 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 45.0000 7.5481 0.0000 0.0500 0.0000 1.4015 1 1 3 49.6811 7.1713 4.3889 0.0000 0.7171 10.2661 1.0463 3 1 3 77.7473 40.1718 2.9802 -25.3063 1.6170 -46.1315 2.2503 2 1 3 65.0000 13.8815 5.0583 0.0000 0.4985 0.0000 1.4900 1 3 1 73.5312 44.7275 0.7354 0.0000 3.0000 0.0000 1.0684 1 3 3 79.4761 36.3701 1.8943 0.0000 0.7351 67.6777 3.0000 3 3 3 90.0000 2.5000 1.0000 0.0000 0.6121 10.0000 3.0000 1 3 2 70.1880 20.9562 0.3864 0.0000 0.0050 0.0000 1.6924 2 3 3 77.7270 10.4778 2.3630 0.0000 3.0000 0.0000 1.5944 2 3 2 83.0482 22.0003 1.0000 0.0000 3.0000 0.0000 1.0400 1 2 3 0.0000 25.0000 3.0000 0.0000 1.0000 0.0000 1.0400 3 2 3 0.0000 25.0000 1.0000 0.0000 0.5139 0.0000 1.6785 2 2 3 0.0000 10.0000 2.0000 0.0000 3.0000 0.0000 1.9962 26 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n 1 1 1 1 -0.2500 34.7453 0.0288 -6.3507 -1.6000 0.0000 0.0000 1 1 1 2 -0.2500 29.2131 0.2945 -4.9581 -2.1802 0.0000 0.0000 2 1 1 2 -0.2500 31.2081 0.4539 -4.8923 -2.2677 0.0000 0.0000 1 1 1 3 -0.3495 22.2142 -0.2959 -2.5000 -1.9066 0.0000 0.0000 2 1 1 3 0.0646 24.3195 0.6259 -3.9603 -1.0000 0.0000 0.0000 3 1 1 3 -0.5456 5.5756 0.8433 -5.1924 -1.0180 0.0000 0.0000 1 1 3 1 1.7555 27.9267 0.0072 -2.6533 -1.0000 0.0000 0.0000 1 1 3 2 -1.4358 36.7830 -1.0000 -8.1821 -1.0000 0.0000 0.0000 2 1 3 1 -1.3959 34.5053 0.7200 -2.5714 -2.1641 0.0000 0.0000 2 1 3 2 -2.5000 70.0597 1.0000 -3.5539 -2.9929 0.0000 0.0000 1 1 3 3 0.6852 11.2819 -0.4784 -2.5000 -2.1085 0.0000 0.0000 2 1 3 3 0.1933 80.0000 1.0000 -4.0590 -3.0000 0.0000 0.0000 3 1 3 1 -1.9889 76.4820 -0.1796 -3.8301 -3.0000 0.0000 0.0000 3 1 3 2 0.2160 72.7707 -0.7087 -4.2100 -3.0000 0.0000 0.0000 3 1 3 3 -2.5000 71.0772 0.2542 -3.1631 -3.0000 0.0000 0.0000 1 3 3 1 2.5000 -0.6002 1.0000 -3.4297 -2.8858 0.0000 0.0000 1 3 3 2 -2.5000 -3.3822 0.7004 -5.4467 -2.9586 0.0000 0.0000 2 3 3 2 2.5000 26.0267 1.0000 -7.5890 -1.0000 0.0000 0.0000 1 3 3 3 1.2329 -4.0000 1.0000 -2.5000 -1.7479 0.0000 0.0000 2 3 3 3 0.8302 -4.0000 -0.7763 -2.5000 -1.0000 0.0000 0.0000 3 3 3 3 -2.5000 -4.0000 1.0000 -2.5000 -1.0000 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 2 3 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000 0 1 1 0 0.0000 50.0000 0.3000 -4.0000 -2.0000 0.0000 0.0000 0 3 3 0 0.5511 25.4150 1.1330 -5.1903 -1.0000 0.0000 0.0000 1 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1 3 2 3 2.1200 -3.5800 1.4500 19.5000