6.6. GAMESS trajectory reader —
Resources: the GMS output format is a common output format for different GAMESS distributions: US-GAMESS, Firefly (PC-GAMESS) and GAMESS-UK.
Current version was approbated with US-GAMESS & Firefly only.
There appears to be no rigid format definition so it is likely users
will need to tweak the
- class MDAnalysis.coordinates.GMS.GMSReader(outfilename, **kwargs)
Reads from an GAMESS output file
Timestep object containing coordinates of current frame
return number of frames in out
for ts in out:
iterate through trajectory
GMSReadercan read both uncompressed (
foo.out) and compressed (
foo.out.gz) files; decompression is handled on the fly
Changed in version 0.11.0: Frames now 0-based instead of 1-based. Added dt and time_offset keywords (passed to
Close out trajectory file if it was open.
- property n_atoms
number of atoms in a frame
- property runtyp
RUNTYP property of the GAMESS run