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IMP Reference Guide  develop.716bca0a46,2020/04/04
The Integrative Modeling Platform
IMP.pmi.restraints.stereochemistry.CharmmForceFieldRestraint Class Reference

Enable CHARMM force field. More...

Inherits object.

Detailed Description

Enable CHARMM force field.

Note
This class is only available in Python.

Definition at line 858 of file restraints/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
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 868 of file restraints/stereochemistry.py.


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