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Check to make sure CHARMM patch doesn't create empty residue#1139

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swails merged 1 commit into
ParmEd:masterfrom
jchodera:fix-openmm-export
Feb 4, 2021
Merged

Check to make sure CHARMM patch doesn't create empty residue#1139
swails merged 1 commit into
ParmEd:masterfrom
jchodera:fix-openmm-export

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@jchodera

@jchodera jchodera commented Feb 4, 2021

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This PR makes a minor modification to how CHARMM patch compatibility is checked, and raises an exception if a patch results in all atoms and bonds being removed from a residue template.

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LGTM!

@swails swails merged commit c4f671e into ParmEd:master Feb 4, 2021
@jchodera jchodera deleted the fix-openmm-export branch February 4, 2021 20:56
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2 participants