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Fix issue with colliding atom types in structure addition#1199

Merged
swails merged 2 commits into
ParmEd:masterfrom
swails:bugfix/fix-atom-type-addition
Oct 3, 2021
Merged

Fix issue with colliding atom types in structure addition#1199
swails merged 2 commits into
ParmEd:masterfrom
swails:bugfix/fix-atom-type-addition

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@swails

@swails swails commented Oct 1, 2021

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Also updates to OpenMM 7.6 support (previously only ported to v3.4
branch) and some other code cleanups.

Fixes #1197

Also updates to OpenMM 7.6 support (previously only ported to v3.4
branch) and some other code cleanups.
Comment thread parmed/tools/simulations/openmm.py Outdated
* Drop support for OpenMM <7.6 (convert all imports to "openmm" namespace)
* Update some *really* old chemistry imports (pre-parmed namespace)
* Update documentation
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swails commented Oct 2, 2021

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This now also closes #1173

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swails commented Oct 3, 2021

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I’m going to merge this as the test case verifies the bug is fixed.

@swails swails merged commit ab6cbaf into ParmEd:master Oct 3, 2021
@swails swails deleted the bugfix/fix-atom-type-addition branch October 3, 2021 00:44
@davidlmobley

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One of my folks just ran into this "bug" (issue/limitation) again; any chance we can get a release? It looks like this is only in master and not in a release yet.

@swails

swails commented Jun 15, 2022

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Yea I can do a 4.0 release soon. I merged a bunch of work into master recently.

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Wrong TIP3P water parameters saved out by ParmEd

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