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IMP Reference Guide  develop.cb469e0f11,2024/05/28
The Integrative Modeling Platform
IMP.pmi.restraints.stereochemistry.CharmmForceFieldRestraint Class Reference

Enable CHARMM force field. More...

Inherits object.

Detailed Description

Enable CHARMM force field.

This class is only available in Python.

Definition at line 496 of file restraints/

Public Member Functions

def __init__
 Setup the CHARMM restraint on a selection. More...

Constructor & Destructor Documentation

def IMP.pmi.restraints.stereochemistry.CharmmForceFieldRestraint.__init__ (   self,
  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.

rootThe node at which to apply the restraint
ff_tempThe temperature of the force field
zone_psCreate a zone around this set of particles Automatically includes the entire residue (incl. backbone)
zone_sizeThe size for looking for neighbor residues
enable_nonbondedAllow the repulsive restraint
enable_bondedAllow the bonded restraint
zone_nonbondedEXPERIMENTAL: exclude from nonbonded all sidechains that aren't in zone!

Definition at line 507 of file restraints/

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