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mosdef-hub / foyer

A package for atom-typing as well as applying and disseminating forcefields
https://foyer.mosdef.org
MIT License
117 stars 75 forks source link

Support for LAMMPS, NAMD, etc.? #567

Closed iGulitch closed 2 months ago

iGulitch commented 2 months ago

Hello!

At the moment, Foyer can generate only *.top and *.gro files for GROMACS simulations. However, it would be useful also to add support for the users of other Molecular Dynamics packages, e.g. LAMMPS [ *.lmp ] , NAMD [ *.psf ] ,etc.

Thank you!

daico007 commented 2 months ago

Hi @iGulitch, we indeed have support for writing out LAMMPS file through GMSO (https://github.com/mosdef-hub/gmso), with a slightly different workflow. I believe we also have support for NAMD through MoSDeF-GOMC (https://github.com/GOMC-WSU/MoSDeF-GOMC), since GOMC and NAMD use similar file format.

iGulitch commented 2 months ago

Dear @daico007 ,

Thanks for your reply!