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
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.
number of atoms in a frame
RUNTYP property of the GAMESS run