Enable CHARMM force field. More...

Detailed Description

Enable CHARMM force field.

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.

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