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INTRAMOL

 NAME
INTRAMOL – control the reference (decoupled) state of alchemic ligands
 SYNOPSIS
INTRAMOL    [ charge/CHARGE ]
 DESCRIPTION

If INTRAMOL is given with no argument, then the reference state for the decoupled system (see command DEFINE_ALCHEMICAL_ATOM ) is the one where all non-bonded intramolecular interactions are turned off. Fudged or non-fudged 14 interactions are still in place as they are considered as part of the bonded potential. If the argument charge/CHARGE is specified, only the electrostatic interactions are turned off in the reference state. This avoids overlap of distal groups during gas-phase sampling of the decoupled ligand (see command SKIP_FORCE.

 EXAMPLES
INTRAMOL charge
Only charges are switched off in the decoupled ligand as far intramolecular non bonded interactions are concerned.
INTRAMOL
Both electrostatic and LJ intramolecular are switched off


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