Reactive MD-force field: Li/S PCCP 39 ! Number of general parameters 50.0000 !p(boc1) 9.5469 !p(boc2) 26.5405 !p(coa2) 1.5105 !p(trip4) 6.6630 !p(trip3) 70.0000 !kc2 1.0588 !p(ovun6) 4.6000 !p(trip2) 12.1176 !p(ovun7) 13.3056 !p(ovun8) -10.1292 !p(trip1) 0.0000 !Lower Taper-radius (swa) 10.0000 !Upper Taper-radius (swb) 0.0000 !not used 33.8667 !p(val7) 6.0891 !p(lp1) 1.0563 !p(val9) 2.0384 !p(val10) 6.1431 !not used 6.9290 !p(pen2) 0.3989 !p(pen3) 3.9954 !p(pen4) 0.0000 !not used 5.7796 !p(tor2) 10.0000 !p(tor3) 1.9487 !p(tor4) 0.0000 !not used 2.1645 !p(cot2) 1.5591 !p(vdW1) 0.1000 !Cutoff for bond order*100 (cutoff) 2.1365 !p(coa4) 0.6991 !p(ovun4) 50.0000 !p(ovun3) 1.8512 !p(val8) 0.0000 !not used 0.0000 !not used 0.0000 !not used 0.0000 !not used 2.6962 !p(coa3) 2 ! Nr of atoms; atomID;ro(sigma); Val;atom mass;Rvdw;Dij;gamma alfa;gamma(w);Val(angle);p(ovun5);n.u.;chiEEM;etaEEM;n.u. ro(pipi);p(lp2);Heat increment;p(boc4);p(boc3);p(boc5),n.u.;n.u. p(ovun2);p(val3);n.u.;Val(boc);p(val5);n.u.;n.u.;n.u. S 1.9186 2.0000 32.0600 1.6516 0.4937 0.7530 1.6593 6.0000 9.0227 4.9055 4.0000 30.0000 112.1416 6.5745 9.0000 2.0000 1.0000 3.4994 65.0000 12.0000 22.1978 15.3230 0.9745 0.0000 -15.7363 2.8802 1.0338 6.2998 2.8793 0.0000 0.0000 0.0000 Li 1.9814 1.0000 6.9410 1.8000 0.2939 0.9387 -0.1000 1.0000 9.0616 1.3258 1.0000 0.0000 0.0000 -3.0000 10.0241 0.0000 -1.0000 0.0000 37.5000 5.4409 6.9107 0.1973 0.8563 0.0000 -2.5068 2.2989 1.0338 1.0000 2.8103 1.3000 0.2000 13.0000 3 ! Nr of bonds; at1;at2;De(sigma);De(pi);De(pipi);p(be1);p(b p(be2);p(bo3);p(bo4);n.u.;p(bo1);p(bo2) 1 1 84.3765 31.1563 0.0000 -0.8610 -0.4781 1.0000 17.8574 0.3198 0.4942 -0.1773 8.4125 1.0000 -0.0889 6.8515 1.0000 0.0000 1 2 68.4187 0.0000 0.0000 -0.3842 -0.5000 0.0000 25.0000 0.2561 0.4468 -0.2500 20.0000 1.0000 -0.1990 6.0316 0.0000 0.0000 2 2 34.3154 0.0000 0.0000 0.5995 0.3000 0.0000 26.0000 0.5445 0.5752 0.0000 12.0000 1.0000 -0.1382 4.5000 0.0000 0.0000 1 ! Nr of off-diagonal terms. at1;at2;Dij;RvdW;alfa;ro(sigma);r 1 2 0.2114 2.0191 10.2498 2.0765 -1.0000 -1.0000 5 ! Nr of angles. at1;at2;at3;Thetao,o;p(val1);p(val2);p(coa1); 1 1 1 70.3671 5.7180 7.0000 0.0000 0.3683 0.0000 2.4869 1 2 1 66.4795 8.0479 5.0000 0.0000 1.3950 0.0000 1.6004 2 1 2 75.6682 7.4119 3.8037 0.0000 0.0100 0.0000 3.4502 1 1 2 100.0000 5.2297 0.8528 0.0000 1.0382 0.0000 1.1870 1 2 2 78.8126 1.9499 3.4361 0.0000 0.0100 0.0000 3.6457 3 ! Nr of torsions. at1;at2;at3;at4;;V1;V2;V3;p(tor1);p(cot1);n 1 1 1 1 1.8235 -11.0688 -0.4137 -2.7875 0.0000 0.0000 0.0000 1 1 1 2 0.0000 2.0000 0.0100 -9.0000 0.0000 0.0000 0.0000 2 1 1 2 0.0000 20.0000 0.0100 -5.0000 0.0000 0.0000 0.0000 0 ! Nr of hydrogen bonds. at1;at2;at3;r(hb);p(hb1);p(hb2);p(hb3