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marrink-lab / vermouth-martinize

Describe and apply transformation on molecular structures and topologies
Apache License 2.0
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Expose Go model `backbone` and `atomname` in `add_virtual_sites` #585

Open Lp0lp opened 2 months ago

Lp0lp commented 2 months ago

Would be useful to expose the backbone and atomname variables in add_virtual_sites, to more easily control where to place the GoVirt bead and how to name it, via the CLI.

https://github.com/marrink-lab/vermouth-martinize/blob/dbe0d76e3f4f36c005cc5c274ee219ecb22355f5/vermouth/rcsu/go_vs_includes.py#L63

pckroon commented 2 months ago

Sure, PR welcome. I also see no reason why not to expose the charge argument to the CLI as well then.