Re: [AMBER] Force Field for small molecule ligands

From: Carlos Simmerling <>
Date: Fri, 17 Apr 2020 08:20:29 -0400

You should probably describe your ligand and anything that might be
particularly challenging

On Fri, Apr 17, 2020, 8:18 AM Sruthi Sudhakar <>

> Respected group members,
> I wanted to know what is the best force field that can be used for the
> small molecule ligands. I have used gaff. But when I do so, in my frcmod
> files I get a penalty score of over 200 and so there occurs errors in my
> simulation as well. Could anyone suggest me how to tackle this issue?
> Command for used:
> antechamber -fi gout -i ligand.log -fo prepi -o ligand -c resp
> parmchk2 -i ligand.prepi -o ligand.frcmod -f prepi
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Received on Fri Apr 17 2020 - 05:30:03 PDT
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