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shirtsgroup / InterMol

Conversion tool for molecular simulations
MIT License
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Units from GROMACS to LAMMPS #368

Open moradza opened 3 years ago

moradza commented 3 years ago

Is there any way to choose the metal unit for outptut file of lammps topology and configuration, when I convert conf and topology of gromacs?

ctk3b commented 3 years ago

I'm not 100% if the current command line function exposes this but the LAMMPS writer does support specifying a unit set: https://github.com/shirtsgroup/InterMol/blob/master/intermol/lammps/lammps_parser.py#L975

It might be possible to specify using this flag: https://github.com/shirtsgroup/InterMol/blob/master/intermol/convert.py#L153

If not, pull requests are welcome!