1
2&FORCE_EVAL
3  METHOD FIST
4  &MM
5    &FORCEFIELD
6      parm_file_name sample_pot/water.pot
7      parmtype CHM
8      &CHARGE
9        ATOM OT
10        CHARGE -0.8476
11      &END CHARGE
12      &CHARGE
13        ATOM HT
14        CHARGE 0.4238
15      &END CHARGE
16    &END FORCEFIELD
17    &POISSON
18      &EWALD
19        EWALD_TYPE spme
20        ALPHA .44
21        GMAX 34
22        O_SPLINE 6
23      &END EWALD
24    &END POISSON
25  &END MM
26  &SUBSYS
27    &CELL
28      ABC 24.955 24.955 24.955
29    &END CELL
30    &TOPOLOGY
31      COORD_FILE_NAME sample_pdb/water_2.pdb
32      COORDINATE pdb
33    &END TOPOLOGY
34  &END SUBSYS
35&END FORCE_EVAL
36&GLOBAL
37
38  PROJECT water512
39  RUN_TYPE debug
40&END GLOBAL
41&MOTION
42  &MD
43    ENSEMBLE NVE
44    STEPS 100
45    TIMESTEP 2.5
46    TEMPERATURE 298
47  &END MD
48&END MOTION
49&DEBUG
50&END
51