&GLOBAL PRINT_LEVEL LOW PROJECT H2O2_auto_excl RUN_TYPE ENERGY_FORCE &END GLOBAL &FORCE_EVAL METHOD FIST &MM &FORCEFIELD &BEND ATOMS H O O K 0.0 KIND HARMONIC THETA0 1.0 &END BEND &BOND ATOMS H O K 0.0 KIND HARMONIC R0 1.0 &END BOND &BOND ATOMS O O K 1.0 KIND HARMONIC R0 1.0 &END BOND &CHARGE ATOM O CHARGE -0.2 &END CHARGE &CHARGE ATOM H CHARGE 0.2 &END CHARGE &NONBONDED &LENNARD-JONES ATOMS H H EPSILON 0.0 SIGMA 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS H O EPSILON 0.0 SIGMA 1.0 &END LENNARD-JONES &LENNARD-JONES ATOMS O O EPSILON 0.0 SIGMA 1.0 &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON PERIODIC NONE &EWALD ALPHA .36 EWALD_TYPE NONE GMAX 51 &END EWALD &END POISSON &END MM &SUBSYS &CELL ABC 20.0 20.0 20.0 PERIODIC NONE &END CELL &COORD H 3.864 0.681 0.493 O 3.537 1.423 0.000 O 2.160 1.188 0.000 H 1.832 1.930 0.493 &END COORD &TOPOLOGY AUTOGEN_EXCLUDE_LISTS EXCLUDE_EI 1-4 EXCLUDE_VDW 1-4 &GENERATE CREATE_MOLECULES &TORSION REMOVE ATOMS 1 2 3 4 &END TORSION &END GENERATE &END TOPOLOGY &END SUBSYS &END FORCE_EVAL