intermol.gromacs.grofile_parser module

class intermol.gromacs.grofile_parser.GromacsGroParser(gro_file)[source]

Bases: object

GromacsGroParser reads and writes Gromacs .gro files

A .gro file also contains some topological information, such as elements and residue names, but not enough to construct a full Topology object. This information is recorded and stored in the object’s public fields.


Write the system out in a Gromacs 4.6 format

Parameters:filename (str) – the file to write out to