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