Dear All,
I may solve the problem as follows.
REAF weighting does not consider reciprocal temrs of electrostatic energy term,
so that it may be ok to calculate non-bonded energy without PME.
Thus, both energy and lie are available to compute energy values, I guess.
While, I'm still hoping to hear your advices.
Yours sincerely,
Kurisaki
> ----- Original Message -----
>
> From: "kurisaki2013--- via AMBER" <amber.ambermd.org>
> To: "amber.ambermd.org" <amber.ambermd.org>
> Date: 2022/10/24 月 16:17
> Subject: [AMBER] Energy distribution check for REAF simulation
>
>
> Dear Ambers,
>
> Thank you for kind support.
>
> I have one question for energy evaluation with regard to REAF simulation,
> REST-2 like implementation of REMD in Amber.
> In REAF, intra solute energy and inter solute-solvent energy are used for Metropolic Algorism,
> although these energies are not usually shown in mdout file, I found.
>
> Then I'm wondering that, Inside pmemd.cuda.MPI of Amber22,
> how are these energy terms are calculated at replica exchange timing?
>
> I'm going to calculate the above energy terms with 'energy' command given in the cpptraj module,
> while, for reasonable arrangement of REAF replicas,
> I woludl like to know whether I had better to set 'pme' flag on or off
> in the potential energy calculation (or is it ignorble?).
>
> I'm looking forward to enjoy the REAF, the new functionality of Amber.
> Yours sincerely,
>
> Ikuo KURISAKI
>
>
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Received on Tue Oct 25 2022 - 00:00:03 PDT
