GO IDP bugfix #590
GO IDP bugfix #590
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Needs at least one integration test in my opinion.
@csbrasnett do you think the citation should also be added in the water bias processor?
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I'm not certain, but I think adding again there would be degenerate anyway? VirtualSiteCreator gets called both in the Go model and if Happy to write an integration test. It strikes me this might be a good opportunity to deal with #585 at the same time, so I can do that as well? |
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@csbrasnett I'd rather have 2 separate PRs, so that we can release this bug fix in near time |
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looks good but waiting for @csbrasnett to complete all changes
with the extra flag -idp-tune (probably a better name) martinize will add additional potentials as per the Go paper. This commit: 1) finds cross Go interactions between folded and idrs and removes them 2) identifies BB and SC1 beads in idrs
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This should bring things in line with polyply for generating topologies of idps. Maybe this is the right approach, maybe it isn't, but here's some kind of implementation either way. Happy to be advised whatever. To do:
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Need to add secstruc to the water bias application, otherwise can't apply across a whole protein (starting resid has to be > 1). this should fix that. And add preprint citation.