1 2&FORCE_EVAL 3 METHOD FIST 4 &MM 5 &FORCEFIELD 6 parm_file_name sample_pot/charmm.pot 7 parmtype CHM 8 &END FORCEFIELD 9 &POISSON 10 &EWALD 11 EWALD_TYPE ewald 12 ALPHA .36 13 GMAX 29 14 &END EWALD 15 &END POISSON 16 &END MM 17 &SUBSYS 18 &CELL 19 ABC 20.0 20.0 20.0 20 &END CELL 21 &TOPOLOGY 22 CHARGE_BETA 23 COORD_FILE_NAME sample_pdb/glyala_wat.pdb 24 COORDINATE PDB 25 &END TOPOLOGY 26 &END SUBSYS 27&END FORCE_EVAL 28&GLOBAL 29 PRINT_LEVEL LOW 30 31 PROJECT glyala_wat 32 RUN_TYPE debug 33&END GLOBAL 34&MOTION 35 &MD 36 ENSEMBLE NVE 37 STEPS 10 38 TIMESTEP 2.5 39 TEMPERATURE 298 40 &END MD 41&END MOTION 42&DEBUG 43&END 44