simtk.org

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.

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.