mstk.topology.GroTopology

class mstk.topology.GroTopology(file, **kwargs)

Generate Topology from GRO file.

Atom name, residue information, unit cell and positions are parsed. The atom name colume will be used as both atom name and atom type. GRO file does not contain connectivity information. Each residue will be considered as a molecule.

Only the first frame will be considered.

Parameters:

file (str) –

topology
Type:

Topology

Examples

>>> gro = Gro('input.gro')
>>> topology = gro.topology

>>> Gro.save_to(topology, 'output.gro')

Methods

__init__(file, **kwargs)

save_to(top, file, **kwargs)

Save topology into a GRO file
static save_to(top, file, **kwargs)

Save topology into a GRO file

Parameters: