Hector,
You are correct. And I have not seen/heard of anyone trying to use the two
together. MMPBSA.py was developed well before quick.cuda, and thus
MMPBSA.py has no knowledge of quick.cuda being a QM program that it could
use. You could circumvent the issue, but it would likely require you to
modify the code to point to the quick.cuda executable and then also to use
the -use-mdins flag because MMPBSA.py would not be capable of creating a
proper input file for quick.cuda either, so you would have to prepare those
yourself. It would probably be easier just to use imin=5 with quick.cuda to
run the command by hand.
-Bill
On Thu, Jun 22, 2023 at 6:07 PM Hector A. Baldoni via AMBER <
amber.ambermd.org> wrote:
> Dear Amber users,
>
> Apparently MMPBSA.py is not compatible with quick.cuda as a quantum
> engine for qm/mmgbsa computations. Is this observation correct? Would it
> be possible to circumvent this fact?
> Thanks for any comments or suggestions.
>
> Greeting,
> Hector.
>
> --
> --------------------------------------
> Dr. Hector A. Baldoni
> Profesor Titular (FQByF-UNSL)
> Investigador Adjunto (IMASL-CONICET)
> Area de Quimica General e Inorganica
> Universidad Nacional de San Luis
> Chacabuco 917 (D5700BWS)
> San Luis - Argentina
> hbaldoni at unsl dot edu dot ar
> Tel.:+54-(0)266-4520300 ext. 6157
> --------------------------------------
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Bill Miller III
Assistant Professor of Chemistry
Truman State University
417-549-0952
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Received on Fri Jun 23 2023 - 09:00:02 PDT
