Reactive MD-force field: Mo/Al/O force field 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) 3 ! 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. O 1.2477 2.0000 15.9990 1.9236 0.0904 1.0503 1.0863 6.0000 10.2127 7.7719 4.0000 36.9573 116.0768 8.5000 8.9989 2.0000 0.9088 1.0003 60.8726 20.4140 3.3754 0.2702 0.9745 0.0000 -3.6141 2.7025 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000 Mo 3.0904 6.0000 95.9400 1.4319 3.8654 1.0000 0.0300 6.0000 14.6073 45.0000 4.0000 0.0000 0.0000 0.7695 6.0677 0.0000 0.0300 0.0000 152.6300 2.7344 0.0003 2.5822 0.8563 0.0000 -1.0000 2.3519 1.0338 7.4077 3.0053 0.0000 0.0000 0.0000 Al 2.1967 3.0000 26.9820 2.3738 0.2328 0.5343 -1.6836 3.0000 9.4002 3.9009 3.0000 0.0076 16.5151 1.1547 6.0000 0.0000 -1.0000 0.0000 90.7810 -23.7231 0.1640 0.0000 0.8563 0.0000 -23.1826 4.4951 1.0338 8.0000 2.5791 0.0000 0.0000 0.0000 5 ! 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 60.1463 176.6202 51.1430 -0.2802 -0.1244 1.0000 29.6439 0.9114 0.2441 -0.1239 7.6487 1.0000 -0.1302 6.2919 1.0000 0.0000 2 2 28.0205 0.0000 0.0000 0.0040 -0.3000 0.0000 16.0000 0.2443 0.0003 -0.3000 16.0000 1.0000 -0.0500 18.9403 0.0000 0.0000 1 3 170.3213 0.0000 0.0000 -0.1846 -0.3000 0.0000 36.0000 0.0995 0.0305 -0.3500 25.0000 1.0000 -0.1717 4.9592 0.0000 0.0000 3 3 34.0777 0.0000 0.0000 0.4832 -0.3000 0.0000 16.0000 0.5154 6.4631 -0.4197 14.3085 1.0000 -0.1463 6.1608 0.0000 0.0000 2 3 18.9280 0.0000 0.0000 2.1686 0.0030 0.0000 12.6837 0.1564 0.0480 -0.0003 14.2387 0.6605 -0.0030 10.2398 0.0000 0.0000 2 ! Nr of off-diagonal terms. at1;at2;Dij;RvdW;alfa;ro(sigma);r 1 3 0.1297 2.0162 11.0094 1.4665 -1.0000 -1.0000 2 3 9.8355 1.7858 5.7770 1.7183 -1.0000 -1.0000 4 ! Nr of angles. at1;at2;at3;Thetao,o;p(val1);p(val2);p(coa1); 1 1 1 80.7324 30.4554 0.9953 0.0000 1.6310 50.0000 1.0783 1 3 1 82.5915 35.0375 1.2227 0.0000 1.4870 0.0000 1.2741 3 1 3 11.0698 38.6736 0.2843 0.0000 1.3078 0.0000 2.8248 1 1 3 40.6619 40.0000 4.9930 0.0000 0.4132 0.0000 1.0653 2 ! Nr of torsions. at1;at2;at3;at4;;V1;V2;V3;p(tor1);p(cot1);n 1 1 1 1 0.1000 5.0000 1.0000 -2.5000 0.0000 0.0000 0.0000 0 1 1 0 0.5511 25.4150 1.1330 -5.1903 0.0000 0.0000 0.0000 0 ! Nr of hydrogen bonds. at1;at2;at3;r(hb);p(hb1);p(hb2);p(hb3