There are a variety of force fields and also training strategies. I am not
sure what you mean by "AMBER19". Amber itself is the software, and the
force fields have different names. If you mean the protein ff19sb force
field, I suggest reading the original article for details on the QM level
for training dihedrals (which included aqueous solvation). Others, such as
GAFF for small molecules, differ.
On Tue, Feb 13, 2024, 10:02 PM Jones De Andrade via AMBER <amber.ambermd.org>
wrote:
> Hi all.
>
> I' looking for an answer that will probably quite straightforward here.
> ;)
>
> I'm performing the parametrization of some dihedral torsions. I know
> from older amber versions and its papers (i.e, Cornell JACS 1995 and Fox
> JPCB 1998) that it used to be done at MP2/6-31G*//HF/6-31G* level.
>
> However, since Amber94/96 a lot of evolution happened until AMBER19, so
> I want to ask if there was any changes (possible improvements) on the
> "protocol" concerning *especifically* dihedrals torsions
> parametrization, or it it is still maintained at the same level.
>
> Thanks a lot in advance,
>
> Best regards,
>
> Jones
> --
> Jones de Andrade
> (jdandrade.iq.ufrgs.br)
> DFQ/IQ/UFRGS
> Lattes: http://lattes.cnpq.br/6675936210583999
> Orcid: https://orcid.org/0000-0003-3429-8119
> ResearcherID: https://publons.com/researcher/AAC-5337-2019/
>
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Received on Wed Feb 14 2024 - 04:30:02 PST
