CharmmCrdFile¶

class simtk.openmm.app.charmmcrdfiles.CharmmCrdFile(fname)¶

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

natom¶

int

Number of atoms in the system

resname¶

list

Names of all residues

positions¶

list

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

Examples

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

Methods

__init__(fname)