[AMBER] Solution to the replica exchange SGLD restart bug

From: Charo del Genio <the.paraw.gmail.com>
Date: Mon, 1 Feb 2021 21:40:41 +0000

Dear all,
        after some more work, I finally produced some patches that work for the problem of the restart of RXSGLD runs. I verified that they are correct by checking trajectories literally step by step and
outputting a certain amount of debug information.

Please find attached the patches (for sander, remd and getcor). The idea is that now getcor detects whether there is a stage ID in the restart files and, if so, propagates it to remd1d_setup, which
then takes care for changing tempsg and sgft to the correct values for that stage.

Right now, I am virtually sure that it works correctly. However, once more, I would greatly appreciate comments from the developers, because it is always possible that I made some subtle mistake.



Dr. Charo I. del Genio
Senior Lecturer in Statistical Physics
Applied Mathematics Research Centre (AMRC)
Design Hub
Coventry University Technology Park
Coventry CV1 5FB

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Received on Mon Feb 01 2021 - 14:00:02 PST
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