1&GLOBAL 2 PROJECT_NAME h2o_pint_fist 3 RUN_TYPE PINT 4 PRINT_LEVEL LOW 5&END GLOBAL 6 7&MOTION 8 &PINT 9 P 4 10 PROC_PER_REPLICA 1 11 NUM_STEPS 4 12 DT 0.5 13 NRESPA 2 14 TEMP 50.0 15 TRANSFORMATION NORMAL 16 PROPAGATOR RPMD 17 &END PINT 18&END MOTION 19 20&FORCE_EVAL 21 METHOD FIST 22 &MM 23 &FORCEFIELD 24 PARM_FILE_NAME ../../Fist/sample_pot/water.pot 25 PARMTYPE CHM 26 &CHARGE 27 ATOM OT 28 CHARGE -0.8476 29 &END CHARGE 30 &CHARGE 31 ATOM HT 32 CHARGE 0.4238 33 &END CHARGE 34 &END FORCEFIELD 35 &POISSON 36 &EWALD 37 EWALD_TYPE SPME 38 ALPHA 0.44 39 GMAX 24 40 O_SPLINE 6 41 &END EWALD 42 &END POISSON 43 &END MM 44 &SUBSYS 45 &CELL 46 ABC 24.955 24.955 24.955 47 &END CELL 48 &TOPOLOGY 49 COORD_FILE_NAME ../../Fist/sample_pdb/water_1.pdb 50 COORD_FILE_FORMAT PDB 51 &END TOPOLOGY 52 &END SUBSYS 53&END FORCE_EVAL 54