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Units from GROMACS to LAMMPS #368

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moradza opened this issue Oct 6, 2020 · 1 comment

moradza commented Oct 6, 2020

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?

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ctk3b commented Oct 7, 2020

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!

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