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 Mon Oct 24 2022 - 00:30:03 PDT
