SOLUTE

NAME
SOLUTE – assume solute

SYNOPSIS
SOLUTE [ON] SOLUTE [OFF]

DESCRIPTION
This command is active only if the solute coordinates are read from a PDB file. If ON is specified, ORAC assumes that a solute is present and its coordinates are read in from the file PDB specified by the directive READ_PDB in this environment. When SOLUTE [ON] is specified, the namelist &SOLUTE may be omitted. When SOLUTE OFF is specified, the namelist &SOLUTE must be omitted.

EXAMPLES

 
&SETUP
  READ_PDB solute.pdb
  SOLUTE ON
&END

A solute is present and the coordinates are read in from the file PDB. The “residue” sequence found in the PDB must match that given in the JOIN SOLUTE (&PARAMETERS) directive. If the environment &SOLUTE is entered, solute is assumed anyway, this command has no effect.

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