Dear AMBER users:
I'm doing some high-throughput simulation on organic molecules and polymers using GAFF2. For every molecule (or polymer residue), I run parmchk2 to generate missing parameters that are not in GAFF2. This is somewhat troublesome, and there may be problems generating the parameters for the angles/dihedrals connecting two polymer residues.
I'm wondering that, is it possible or advisable to make a frcmod file that contains the guessed value of all of the possible bonds/angles/dihedrals that is not in GAFF2. Then I just load that frcmod file for whatever I need to simulate and don't need to run parmchk2.
Thank you.
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Received on Fri Aug 29 2025 - 01:00:02 PDT
