save_crd¶

pmlbeta.savegro.save_crd(filename, selection='(all)', sort=True)[source]¶

DESCRIPTION

“save_crd” saves content to an expanded CHARMM CRD file in a similar fashion as “save”

USAGE

save_crd filename [, selection ]

ARGUMENTS

filename = string: file path to be written

selection = string: atoms to save {default: (all)}

NOTES

In contrast to “save”, only the current state can be saved as the CRD format is a single-structure format.

Atoms are written with increasing ID.