On Fri, Jan 17, 2025, Victor Nazarychev via AMBER wrote:
>
>1. Is GAFF2 more appropriate than GAFF force simulation, in a case when
>polymers and antibiotics are combined specifically for lipids and DNA force
>fields? I found similar studies in which the GAFF force field was used for
>ligands and polymers. It is possible that GAFF2 is a new force field that
>does not interact with the force fields LIPIDS21 and BSC1.
No: GAFF2 is an important but overall minor increment to GAFF. It should
generally be used unless you have some historical interest in using the
orignal GAFF.
>
>2. What method of calculating partial charges for polymers and antibiotics
>is more appropriate for HF/6-31G* (RESP) or the new AM1-BCC for GAFF2, that
>is, ABCG2, when
ABCG2 is the recommended charge model for GAFF2. It should "work" for all
kinds of interactions. But be aware that it is a *general* force field, not
one tuned to particular interactions.
....dac
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Received on Tue Jan 21 2025 - 09:30:02 PST
