IMP.pmi.restraints.stereochemistry.CharmmForceFieldRestraint Class Reference

Enable CHARMM force field. More...

Detailed Description

Enable CHARMM force field.

Note

This class is only available in Python.

Definition at line 495 of file stereochemistry.py.

Public Member Functions
def	__init__
	Setup the CHARMM restraint on a selection. More...

Constructor & Destructor Documentation

def IMP.pmi.restraints.stereochemistry.CharmmForceFieldRestraint.__init__	(		self,
			root,
			ff_temp = 300.0,
			zone_ps = None,
			zone_size = 10.0,
			enable_nonbonded = True,
			enable_bonded = True,
			zone_nonbonded = False
	)

Setup the CHARMM restraint on a selection.

Expecting atoms.

Parameters

root	The node at which to apply the restraint
ff_temp	The temperature of the force field
zone_ps	Create a zone around this set of particles Automatically includes the entire residue (incl. backbone)
zone_size	The size for looking for neighbor residues
enable_nonbonded	Allow the repulsive restraint
enable_bonded	Allow the bonded restraint
zone_nonbonded	EXPERIMENTAL: exclude from nonbonded all sidechains that aren't in zone!

Definition at line 506 of file stereochemistry.py.

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The documentation for this class was generated from the following file:

• stereochemistry.py