Hi Paulius,
AMBER18 does support 12-6-4 for GPU TI. My experience is that for production, NVT condition can reproduce previous CPU TI results for metal ion solvation free energy. So if you use AMBER18, I’d suggest you use NVT in the production run.
Best,
Lin
> On Apr 4, 2020, at 3:01 PM, Paulius Kantakevicius <paulius.kantakevicius.gmail.com> wrote:
>
> Hello,
>
> Does AMBER18 support 12-6-4LJ potentials for thermodynamic integration (TI)
> on PMEMD engine? I was reading the article on AMBER18 developments
> https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6226240/ , which suggested
> that they added support of TI and 12-6-4LJ for PMEMD in AMBER18. However, I
> can't find any mention whether you can use 12-6-4LJ potential during
> thermodynamic integration simulations on PMEMD engine.
>
> Sincerely,
> Paulius
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Received on Thu Apr 09 2020 - 09:00:02 PDT
