Hi
There is a flag -a in parchk2 that prints out all parameters and not only
the missing parameters to frcmod
Arun
On Fri, 29 Aug 2025, 08:42 491439532 via AMBER, <amber.ambermd.org> wrote:
> 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 - 01:00:03 PDT
