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)¶
Methods
__init__(fname)
