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patrickfuchs / buildH

:computer: Build hydrogen atoms from united-atom molecular dynamics of lipids and calculate the order parameters.
https://buildh.readthedocs.io/
BSD 3-Clause "New" or "Revised" License
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Fix beta H reconstruction in PS lipids #162

Closed patrickfuchs closed 2 years ago

patrickfuchs commented 2 years ago

beta hydrogen in POPS (Berger & GROMOSCPK) was erroneously rebuilt using "CHdoublebond" geometry instead of CH. This will fix #159

HubLot commented 2 years ago

My bad here. Thanks for the fix! The nitrogen is not in the same "helper" position for Berger and GROMOS, is it on purpose? Changelog.md should be updated too :)

patrickfuchs commented 2 years ago

The nitrogen is not in the same "helper" position for Berger and GROMOS, is it on purpose?

Since the order of helpers doesn't matter for CH reconstruction, I just followed their atom number. I tested my fix on a couple of example traj from Zenodo and the reconstruction is correct. Do you think I should change the order?

Changelog.md should be updated too :)

Sure, I was planning to do that today 😉

HubLot commented 2 years ago

Since the order of helpers doesn't matter for CH reconstruction, I just followed their atom number. I tested my fix on a couple of example traj from Zenodo and the reconstruction is correct. Do you think I should change the order?

I had forgotten this detail x) I think we can keep this order then.