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openmm / pdbfixer

PDBFixer fixes problems in PDB files
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Which force field is used and how to change? #204

Closed CryoSky closed 4 years ago

CryoSky commented 4 years ago

Hi, How can I check which force field is used in pdbfixer and how to change the force field to the one I want? I found the output of pdbfixer cannot pass the check of the standard charmm36 force field in both OpenMM and GROMACS. Best,

peastman commented 4 years ago

What is the error you're getting? The output is just a PDB file. It isn't specific to one force field.

CryoSky commented 4 years ago

I have used a protein file with the Amber force field but it failed to load after the modification by pdbfixer. I have thought it change the name of some atoms but later fixed that I forget to add the ions force field together.