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Add HIS(charmm)->HSE(martini22) mapping #610

Merged
merged 2 commits into from
Sep 5, 2024
Merged

Add HIS(charmm)->HSE(martini22) mapping #610

merged 2 commits into from
Sep 5, 2024

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pckroon
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@pckroon pckroon commented Sep 5, 2024

So somewhere between v0.7.3 and v0.8.1 the martini22 forcefield lost its HIS block (it got renamed to HSE). Because of this there no longer was a mapping charmm(HIS)->martini22(HIS). The fix here is to add the mapping HIS->martini22(HSE) from the atomistic force fields.

Fixes #567

@pckroon pckroon requested a review from fgrunewald September 5, 2024 12:53
@pckroon pckroon merged commit 359a299 into master Sep 5, 2024
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@pckroon pckroon deleted the issue_567 branch September 5, 2024 13:45
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HIS mapping issue when -ff is set to martini22
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