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Martini-Force-Field-Initiative / GoMartini

New virtual-site implementation of GōMartini for the Martini 3 forcefield
Apache License 2.0
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Make it easier to add W-VS bias potentials that are not numbered consecutively. #3

Closed Lp0lp closed 1 year ago

Lp0lp commented 1 year ago

It is quite handy for transmembrane helices for example, where they might not be consecutive residues.

Lp0lp commented 1 year ago

If we just read the DSSP line like I mention in #5 then this would be an easy fix. Just call -coil or -helix to add the bias to all coil or all helix. could then define the amount of bias with a different flag.

Lp0lp commented 1 year ago

Added function in #8 .