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by Ryan Penhallurick
Fri Apr 19, 2024 1:40 pm
Forum: OpenMM
Topic: Patches when using CHARMM files
Replies: 1
Views: 902

Patches when using CHARMM files

Hi,

Is there a way to implement patches when using CharmmParameterSet and CharmmPsfFile to read in CHARMM parameters / topologies, respectively? I want to include a patch for two protonated residues (an Asp and Glu), but would prefer to read in CHARMM parameter, PSF and CRD files directly.