1#CPQA DEPENDS al2o3.inp 2 3&FORCE_EVAL 4 METHOD FIST 5 &MM 6 &FORCEFIELD 7 &CHARGE 8 ATOM AL 9 CHARGE 1.2 10 &END CHARGE 11 &CHARGE 12 ATOM O 13 CHARGE -0.8 14 &END CHARGE 15 &NONBONDED 16 &WILLIAMS 17 atoms AL AL 18 A 2.518e14 19 B 10.925 20 C 20.13e5 21 RCUT 8.5 22 &END WILLIAMS 23 &WILLIAMS 24 atoms AL O 25 A 128.7e8 26 B 8.35 27 C .005e6 28 RCUT 8.5 29 &END WILLIAMS 30 &WILLIAMS 31 atoms O O 32 A 1.136e7 33 B 2.76 34 C 2.023e6 35 RCUT 8.5 36 &END WILLIAMS 37 &END NONBONDED 38 &END FORCEFIELD 39 &POISSON 40 &EWALD 41 EWALD_TYPE spme 42 ALPHA .368 43 GMAX 25 44 O_SPLINE 6 45 &END EWALD 46 &END POISSON 47 &END MM 48 &SUBSYS 49 &CELL 50 A 26.2236461476644 0.508235414971433 0.352095900341464 51 B 15.3935301632910 21.2250717093132 0.339884967068496 52 C 15.3881435611913 8.04313631389397 19.6199427770879 53 &END CELL 54 &COORD 55 AL -18.8567449782927 -9.84653151159998 -6.72435609218356 56 AL -15.9194522969308 -8.27705856544774 -2.73274193263499 57 AL -12.7278506256738 -6.71785891856505 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1318 TIMESTEP 3. 1319 TEMPERATURE 298.0 1320 &BAROSTAT 1321 PRESSURE 0. 1322 TIMECON 1000. 1323 &END BAROSTAT 1324 &THERMOSTAT 1325 REGION MOLECULE 1326 &NOSE 1327 LENGTH 1 1328 YOSHIDA 3 1329 TIMECON 1000. 1330 MTS 2 1331 &END NOSE 1332 &END 1333 &END MD 1334&END MOTION 1335&EXT_RESTART 1336 RESTART_FILE_NAME al2o3-1.restart 1337&END 1338