Re: [AMBER] Custom Residue frcmod

From: David A Case <>
Date: Fri, 24 Sep 2021 07:35:37 -0400

On Fri, Sep 24, 2021, Chloe Jaiswal wrote:

>I’m trying to simulate a custom residue (argon) and I have the pdb,
>mol2, and lib files. However, I need to generate a forcefield for this
>residue. Is there a way to create a frcmod file for custom residues?

For something like argon, you should just create the frcmod files by
hand, putting in Lennard-Jones parameters from the literature.

For general organic molecules, the parmchk2 program is what is generally
used to make frcmod files. But parmchk2 (and the underlying GAFF force
field) doesn't now about rare gases.


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Received on Fri Sep 24 2021 - 05:00:04 PDT
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