save_g96

pmlbeta.savegro.save_g96(filename, selection='(all)', bx=None, by=None, bz=None, sort=False)

DESCRIPTION

“save_g96” saves content to a .g96 file in a similar fashion as “save”

USAGE

save_g96 filename [, selection [, bx [, by [, bz ]]]]

ARGUMENTS

filename = string: file path to be written

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

bx = float: rectangular box size X dimension in Angströms

by = float: rectangular box size Y dimension in Angströms

bz = float: rectangular box size Z dimension in Angströms

NOTES

In contrast to “save”, only the current state can be saved as the GROMOS-96 format is a single-structure format.

If any of bx, by and bz is not supplied, the box will be determined from the get_symmetry() command.

Atoms are written with increasing ID.

SEE ALSO

load, save