1&FORCE_EVAL
2  METHOD QMMM
3  &DFT
4    BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
5    POTENTIAL_FILE_NAME ../POTENTIAL
6    &MGRID
7      COMMENSURATE
8      CUTOFF 50
9    &END MGRID
10    &QS
11    &END QS
12    &SCF
13      SCF_GUESS atomic
14    &END SCF
15    &XC
16      &XC_FUNCTIONAL pade
17      &END XC_FUNCTIONAL
18    &END XC
19  &END DFT
20  &MM
21    &FORCEFIELD
22      parm_file_name ../sample_pot/butane.pot
23      parmtype CHM
24    &END FORCEFIELD
25    &POISSON
26      &EWALD
27        EWALD_TYPE spme
28        ALPHA .44
29        GMAX 24
30        O_SPLINE 6
31      &END EWALD
32    &END POISSON
33  &END MM
34  &QMMM
35    MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL
36    &CELL
37      ABC 7.0 7.0 7.0
38    &END CELL
39    ECOUPL GAUSS
40    NOCOMPATIBILITY
41    &INTERPOLATOR
42      EPS_R 1.0e-14
43      EPS_X 1.0e-14
44      MAXITER 100
45    &END INTERPOLATOR
46    &LINK
47      ALPHA 1.50
48      LINK_TYPE IMOMM
49      MM_INDEX 1
50      QM_INDEX 5
51      RADIUS 0.80
52    &END LINK
53    &LINK
54      ALPHA 1.50
55      LINK_TYPE IMOMM
56      MM_INDEX 11
57      QM_INDEX 8
58      RADIUS 0.80
59    &END LINK
60    &MM_KIND CTL3
61      RADIUS 0.78
62    &END MM_KIND
63    &MM_KIND HAL3
64      RADIUS 0.78
65    &END MM_KIND
66    &QM_KIND C
67      MM_INDEX 5 8
68    &END QM_KIND
69    &QM_KIND H
70      MM_INDEX 6 7 9 10
71    &END QM_KIND
72  #
73  # QM_KINDS
74  #
75  #
76  # MM_KINDS
77  #
78  #
79  # LINKS
80  #
81  #
82  &END QMMM
83  &SUBSYS
84    &CELL
85      ABC 15.0 15.0 15.0
86    &END CELL
87    &KIND H
88      BASIS_SET SZV-GTH
89      POTENTIAL GTH-PADE-q1
90    &END KIND
91    &KIND C
92      BASIS_SET SZV-GTH
93      POTENTIAL GTH-PADE-q4
94    &END KIND
95    &TOPOLOGY
96      CHARGE_BETA
97      COORD_FILE_NAME ../sample_pdb/butane.pdb
98      COORDINATE pdb
99    &END TOPOLOGY
100  &END SUBSYS
101&END FORCE_EVAL
102&GLOBAL
103  PROJECT C4H10-qmmm-gauss-4
104  PRINT_LEVEL MEDIUM
105  RUN_TYPE MD
106&END GLOBAL
107&MOTION
108  &MD
109    ENSEMBLE NVE
110    STEPS 3
111    TIMESTEP 0.5
112    TEMPERATURE 298
113  &END MD
114&END MOTION
115