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IMP Reference Guide  develop.cc86c9801d,2022/11/22
The Integrative Modeling Platform
IMP.pmi1.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 929 of file /restraints/

Public Member Functions

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

Constructor & Destructor Documentation

def IMP.pmi1.restraints.stereochemistry.CharmmForceFieldRestraint.__init__ (   self,
  root = None,
  ff_temp = 300.0,
  zone_ps = None,
  zone_size = 10.0,
  enable_nonbonded = True,
  enable_bonded = True,
  zone_nonbonded = False,
  representation = None 

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!
representationLegacy representation object

Definition at line 940 of file /restraints/

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