Dear AMBER community,
My team would like to use the Amber force field and GAFF to simulate
several complexes of protein-drug molecules. For the protein, my teammate
wants to use Amber ff99SB, claiming that this force field has been
historically validated for protein-drug systems. But I would like to take
the advantage of ff14SB in terms of more accurate backbone and side chain
parameters. And I believe that ff19SB is even better. Has there any
benchmark for ff99SB, ff14SB and ff19SB for protein-drug systems? If not,
theoretically, which force field among these choices should be more
accurate for such systems?
Best regards,
Hoa Thanh Le
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Received on Sat Jul 04 2026 - 20:30:02 PDT
