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86 lines
1.5 KiB
Text
86 lines
1.5 KiB
Text
&GLOBAL
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PRINT_LEVEL LOW
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PROJECT H2O2_topo_excl
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RUN_TYPE ENERGY_FORCE
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&END GLOBAL
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&FORCE_EVAL
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METHOD FIST
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&MM
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&FORCEFIELD
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&BEND
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ATOMS H O O
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K 0.0
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KIND HARMONIC
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THETA0 1.0
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&END BEND
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&BOND
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ATOMS H O
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K 0.0
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KIND HARMONIC
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R0 1.0
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&END BOND
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&BOND
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ATOMS O O
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K 1.0
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KIND HARMONIC
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R0 1.0
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&END BOND
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&CHARGE
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ATOM O
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CHARGE -0.2
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&END CHARGE
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&CHARGE
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ATOM H
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CHARGE 0.2
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&END CHARGE
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&NONBONDED
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&LENNARD-JONES
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ATOMS H H
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EPSILON 0.0
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SIGMA 1.0
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&END LENNARD-JONES
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&LENNARD-JONES
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ATOMS H O
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EPSILON 0.0
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SIGMA 1.0
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&END LENNARD-JONES
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&LENNARD-JONES
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ATOMS O O
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EPSILON 0.0
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SIGMA 1.0
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&END LENNARD-JONES
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&END NONBONDED
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&END FORCEFIELD
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&POISSON
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PERIODIC NONE
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&EWALD
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ALPHA .36
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EWALD_TYPE NONE
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GMAX 51
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&END EWALD
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&END POISSON
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&END MM
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&SUBSYS
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&CELL
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ABC 20.0 20.0 20.0
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PERIODIC NONE
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&END CELL
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&COORD
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H 3.864 0.681 0.493
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O 3.537 1.423 0.000
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O 2.160 1.188 0.000
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H 1.832 1.930 0.493
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&END COORD
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&TOPOLOGY
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EXCLUDE_EI 1-4
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EXCLUDE_VDW 1-4
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&GENERATE
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CREATE_MOLECULES
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&TORSION REMOVE
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ATOMS 1 2 3 4
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&END TORSION
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&END GENERATE
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&END TOPOLOGY
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&END SUBSYS
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&END FORCE_EVAL
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