Patches when using CHARMM files

The functionality of OpenMM will (eventually) include everything that one would need to run modern molecular simulation.
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Ryan Penhallurick
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Patches when using CHARMM files

Post by Ryan Penhallurick » Fri Apr 19, 2024 1:40 pm

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.
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Peter Eastman
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Joined: Thu Aug 09, 2007 1:25 pm

Re: Patches when using CHARMM files

Post by Peter Eastman » Mon Apr 22, 2024 11:16 am

In CHARMM, patches are generally applied at the modelling stage. If you used a patch while generating your PSF file, it should contain everything it needs to be read correctly.
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