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Fix issue #221 #222

Merged
merged 1 commit into from
Dec 11, 2023
Merged

Fix issue #221 #222

merged 1 commit into from
Dec 11, 2023

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lohedges
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@lohedges lohedges commented Dec 8, 2023

This PR closes #221 by making sure that the AMBER restraint mask matches all atom names starting with H, not just H by itself.

  • I confirm that I have merged the latest version of devel into this branch before issuing this pull request (e.g. by running git pull origin devel): [y]
  • I confirm that I have permission to release this code under the GPL3 license: [y]

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@lohedges lohedges temporarily deployed to biosimspace-build December 8, 2023 16:34 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build December 8, 2023 16:34 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build December 8, 2023 16:34 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build December 8, 2023 16:34 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build December 8, 2023 16:34 — with GitHub Actions Inactive
@lohedges lohedges added bug Something isn't working exscientia Related to work with Exscientia labels Dec 8, 2023
@lohedges lohedges merged commit 7869803 into devel Dec 11, 2023
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@lohedges lohedges deleted the fix_221 branch December 11, 2023 10:04
lohedges added a commit that referenced this pull request Dec 11, 2023
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[BUG] AMBER restraint mask needs to match all hydrogens, not just those named H
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