1 2&FORCE_EVAL 3 METHOD FIST 4 &MM 5 &FORCEFIELD 6 parm_file_name ../sample_pot/deca_ala.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 50.0 50.0 50.0 20 &END CELL 21 &TOPOLOGY 22 CHARGE_BETA 23 CONN_FILE_NAME ../sample_psf/deca_ala2.psf 24 CONNECTIVITY UPSF 25 COORD_FILE_NAME ../sample_pdb/deca_ala.pdb 26 COORDINATE PDB 27 &END TOPOLOGY 28 &END SUBSYS 29&END FORCE_EVAL 30&GLOBAL 31 PRINT_LEVEL LOW 32 33 PROJECT deca_ala2 34 RUN_TYPE md 35&END GLOBAL 36&MOTION 37 &MD 38 ENSEMBLE NVE 39 STEPS 10 40 TIMESTEP 2.5 41 TEMPERATURE 298 42 &END MD 43 &PRINT 44 &TRAJECTORY 45 FILENAME =deca_ala2.xyz 46 &END 47 &END 48&END MOTION 49