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Expose Go model backbone and atomname in add_virtual_sites #585

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Lp0lp opened this issue Apr 12, 2024 · 1 comment
Open

Expose Go model backbone and atomname in add_virtual_sites #585

Lp0lp opened this issue Apr 12, 2024 · 1 comment

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@Lp0lp
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Lp0lp commented Apr 12, 2024

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.

def add_virtual_sites(self, molecule, prefix, backbone='BB', atomname='CA', charge=0):

@pckroon
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pckroon commented Apr 15, 2024

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

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