1&FORCE_EVAL
2  METHOD FIST
3  &MM
4    &FORCEFIELD
5      &SPLINE
6        EMAX_SPLINE 1000000.0
7      &END
8      &CHARGE
9        ATOM O
10        CHARGE -0.8476
11      &END CHARGE
12      &CHARGE
13        ATOM H
14        CHARGE 0.4238
15      &END CHARGE
16      &BOND
17        ATOMS O  H
18        K  0.05
19        R0 0.97572
20      &END BOND
21      &BEND
22        ATOMS H  O  H
23        K  0.05
24        THETA0 1.82422
25      &END BEND
26      &NONBONDED
27        &LENNARD-JONES
28  	  ATOMS O O
29          EPSILON 78.19580
30          SIGMA 3.1655
31          RCUT 5.0
32        &END LENNARD-JONES
33        &LENNARD-JONES
34  	  ATOMS O H
35          EPSILON 0.0
36          SIGMA 3.1655
37          RCUT 5.0
38        &END LENNARD-JONES
39        &LENNARD-JONES
40  	  ATOMS H H
41          EPSILON 0.0
42          SIGMA 3.1655
43          RCUT 5.0
44        &END LENNARD-JONES
45      &END NONBONDED
46    &END FORCEFIELD
47    &POISSON
48      &EWALD
49        EWALD_TYPE ewald
50        ALPHA .40
51        EWALD_ACCURACY 1.0E-2
52        GMAX 11
53      &END EWALD
54    &END POISSON
55  &END MM
56  &SUBSYS
57    &CELL
58      ABC 13.5 13.5 13.5
59    &END CELL
60    &COORD
61 O      11.667599837210      7.964352234664      0.059453614019
62 H      10.873359634781      8.005423314626      0.665667823055
63 H      11.364979095795      7.770411108906     -0.873716837951
64 O       2.314161441602      5.011228167767      2.784706973673
65 H       1.663128370368      5.686998340596      3.130381117447
66 H       2.659721328394      5.306531429441      1.893985965664
67 O      10.262864742466      5.548805003571     11.360725453725
68 H      10.424041748648      4.666485986338     11.802918991113
69 H       9.436479204754      5.494708086386     10.800225647804
70 O       5.937092785694     12.752770338234      7.554822749656
71 H       6.459679552548     12.731874699056      8.407152758147
72 H       6.560379344025     12.890048310674      6.784973290144
73 O       1.052476316752      3.192494253568      0.284763135867
74 H       1.009686510209      3.892635795528      0.997483876183
75 H       1.385134340137      3.601676794269     -0.564888471374
76 O      11.621014134223      7.899470257763      6.835708666826
77 H      10.723243819476      8.290315257093      7.038806299646
78 H      12.107936378358      8.496446358905      6.198114886544
79 O       3.255054397643      5.532098285916     13.500752220167
80 H       3.169785700155      4.860242146843     12.764995074351
81 H       3.889107504717      6.253294143532     13.221731148935
82    &END COORD
83    &TOPOLOGY
84      CONNECTIVITY MOL_SET
85      &MOL_SET
86        &MOLECULE
87          NMOL 7
88          CONN_FILE_NAME topology_fist_WAT.psf
89        &END
90      &END
91    &END
92  &END SUBSYS
93&END FORCE_EVAL
94&GLOBAL
95  PROJECT H2O_TMC
96  RUN_TYPE TMC
97  PRINT_LEVEL LOW
98  WALLTIME 10
99  #TRACE
100&END GLOBAL
101