&GLOBAL ! section to select the kind of calculation RUN_TYPE ENERGY ! select type of calculation. In this case: ENERGY (=Single point calculation) &END GLOBAL &FORCE_EVAL ! section with parameters and system description METHOD FIST ! Molecular Mechanics method &MM ! specification of MM parameters &FORCEFIELD ! parameters needed to describe the potential &SPLINE EMAX_SPLINE 10000 ! numeric parameter to ensure calculation stability. Should not be changed &END SPLINE &NONBONDED ! parameters for the non bonded interactions &LENNARD-JONES ! Lennard-Jones parameters ATOMS Kr Kr EPSILON [K_e] 164.56 SIGMA [angstrom] 3.601 RCUT [angstrom] 25.0 &END LENNARD-JONES &END NONBONDED &CHARGE ATOM Kr CHARGE 0.0 &END CHARGE &END FORCEFIELD &POISSON ! solver for non periodic calculations PERIODIC NONE &EWALD EWALD_TYPE none &END EWALD &END POISSON &END MM &SUBSYS ! system description &CELL ABC [angstrom] 10 10 10 PERIODIC NONE &END CELL &COORD UNIT angstrom Kr 0 0 0 Kr 4 0 0 &END COORD &END SUBSYS &END FORCE_EVAL