ProtoCaller.IO.GROMACS module

ProtoCaller.IO.GROMACS.saveAsGromacs(filebase, system)

Saves the input object to a GRO and a TOP file.

Parameters

  • filebase (str) – Base of the output filenames.

  • system (BioSimSpace.System or parmed.structure.Structure) – Input object to be saved.

Returns

files – A list containing the absolute paths of the TOP and GRO files.

Return type

[str, str]