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