[AMBER] Force Field for small molecule ligands

From: Sruthi Sudhakar <sruthisudhakarraji.gmail.com>
Date: Fri, 17 Apr 2020 17:47:35 +0530

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 - 05:30:02 PDT
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