CHARMM36 force field for gromacs

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hi Administrator,

The CHARMM36 force field is missing from the list of available force fields during the initial configuration of the Gromacs program.

Could you add this force field, as it helps us run the MD simulation of the heme-containing protein?

Best regards,

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Hello @zineddine

The people who helped to wrap this tool for Galaxy will see this topic and can comment. If I don’t see a reply later on, I’ll come back and follow up more myself.

And, please, do not repeatedly ask the same question across multiple posts, including the really old topics. I’m going to delete those. Asking once is enough.

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Hi @zineddine !

Update: I’ve made the request at the developers repository here → Request: Add CHARMM36 to GROMACS gmx_setup 2022+galaxy0 · Issue #182 · galaxycomputationalchemistry/galaxy-tools-compchem · GitHub

Please feel free to follow the ticket and add comments! If you are interested in helping to update the tool wrapper as a community contributor, you can reach out at the ticket or ask here and we can connection you to the right people! For a quick overview of what that looks like, please visit → Development in Galaxy / Tutorial List

Thanks for the suggestion :rocket: