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

__init__(fname)

Methods

__init__(fname)