save_gro¶
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pmlbeta.savegro.
save_gro
(filename, selection='(all)', bx=None, by=None, bz=None, sort=False)[source]¶ DESCRIPTION
“save_gro” saves content to a .gro file in a similar fashion as “save”USAGE
save_gro 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 GRO 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