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Enable changing C4 terms in LJ pairs individually#1277

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swails merged 6 commits into
ParmEd:masterfrom
Blossomstripe:master
Mar 23, 2023
Merged

Enable changing C4 terms in LJ pairs individually#1277
swails merged 6 commits into
ParmEd:masterfrom
Blossomstripe:master

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@Blossomstripe

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tools.actions.changeLJPair now supports changing C4 parameters in 12-6-4 LJ pairs.

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Thanks!

Can you add a test case for this?

Comment thread parmed/tools/actions.py Outdated
Comment thread parmed/tools/actions.py Outdated
Comment thread parmed/tools/actions.py Outdated
Thanks! But I would prefer to use "== False" instead of "not",  since this can make codes clearer and easier to read.

Co-authored-by: Jason Swails <jason@entos.ai>
@Blossomstripe

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@swails Thanks for your suggestions in coding! How can I add a test case? I'm not very familiar with Github actually.

@swails swails enabled auto-merge (squash) March 23, 2023 16:26
@swails swails merged commit 4df5ca1 into ParmEd:master Mar 23, 2023
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2 participants