CharmmCrdFile

class openmm.app.charmmcrdfiles.CharmmCrdFile(fname)

Reads and parses a CHARMM coordinate file (.crd) into its components, namely the coordinates, CHARMM atom types, resname, etc.

natom

Number of atoms in the system

Type

int

resname

Names of all residues

Type

list

positions

All cartesian coordinates [x1, y1, z1, x2, …]

Type

list

Examples

>>> chm = CharmmCrdFile('testfiles/1tnm.crd')
>>> print '%d atoms; %d coords' % (chm.natom, len(chm.positions))
1414 atoms; 1414 coords
__init__(fname)

Initialize self. See help(type(self)) for accurate signature.

Methods

__init__(fname)

Initialize self.