FORCEFILED COMMANDS

These commands are used in several programs: DFFDB, DFFJOB, DFFFIT, DFFMM and DFFMD.

OPEN (A)

$FORCEFIELD=$OPEN
   <filepath to ppf>
$END

Loads a force field ppf file. Each line represents a force field file. Multiple force fields can be loaded.

CLOSE (S)

$FORCEFIELD=$CLOSE

Closes the opened force fields.

SETCHARGE (S)

$FORCEFIELD=$SETCHARGE

Using the loaded force field to set the partial charges of loaded models.

TEMPADJ (D)

$FORCEFIEL=$TEMPADJ [D]
   TEMP=<K>
$END

Adjust the LJ-12-6 parameters using temperature. The only parameter is the temperature in Kelvin.