1&FORCE_EVAL
2  METHOD FIST
3  &MM
4    &FORCEFIELD
5      parm_file_name ../amber/mol.pot
6      parmtype CHM
7      &SPLINE
8        EMAX_ACCURACY 500.0
9        EMAX_SPLINE  1.0E10
10        EPS_SPLINE 1.0E-3
11        R0_NB [bohr] 0.0001
12        RCUT_NB  20.0
13      &END
14    &END FORCEFIELD
15    &POISSON
16      &EWALD
17        EWALD_TYPE ewald
18        ALPHA .36
19        GMAX 29
20      &END EWALD
21    &END POISSON
22    &PRINT
23      &FF_INFO
24        SPLINE_INFO
25      &END
26    &END
27  &END MM
28  &SUBSYS
29    &CELL
30      ABC 30.0 30.0 30.0
31    &END CELL
32    &TOPOLOGY
33      CHARGE_BETA
34      COORD_FILE_NAME ../amber/mol.pdb
35      COORDINATE PDB
36      CONNECTIVITY UPSF
37      CONN_FILE_NAME  ../amber/mol.psf
38    &END TOPOLOGY
39  &END SUBSYS
40&END FORCE_EVAL
41&GLOBAL
42  PROJECT 2gly_DIIS-SD-NEB
43  PRINT_LEVEL LOW
44  RUN_TYPE BAND
45&END GLOBAL
46&MOTION
47  &PRINT
48    &VELOCITIES OFF
49    &END
50  &END
51  &BAND
52    NPROC_REP 1
53    BAND_TYPE IT-NEB
54    NUMBER_OF_REPLICA 5
55    K_SPRING 0.05
56    &CONVERGENCE_CONTROL
57      #MAX_DR 0.01
58      MAX_FORCE 0.001
59      #RMS_DR 0.02
60      RMS_FORCE 0.0005
61    &END
62    ROTATE_FRAMES F
63    &OPTIMIZE_BAND
64      &DIIS
65       MAX_STEPS 12
66       MAX_SD_STEPS 10
67      &END
68    &END
69    &REPLICA
70      COORD_FILE_NAME  ../amber/MOL.0.xyz
71    &END
72    &REPLICA
73      COORD_FILE_NAME  ../amber/MOL.1.xyz
74    &END
75    &REPLICA
76      COORD_FILE_NAME  ../amber/MOL.2.xyz
77    &END
78    &REPLICA
79      COORD_FILE_NAME  ../amber/MOL.3.xyz
80    &END
81    &REPLICA
82      COORD_FILE_NAME  ../amber/MOL.4.xyz
83    &END
84    &PROGRAM_RUN_INFO
85    &END
86    &CONVERGENCE_INFO
87    &END
88  &END BAND
89&END MOTION
90