[AMBER] Patches to fix the replica exchange restart bug

From: Charo del Genio <the.paraw.gmail.com>
Date: Sun, 31 Jan 2021 20:11:59 +0000

Dear all,
        after a certain amount of pondering, I created two patches (attached) that could fix the problem of restarting RXSGLD simulations described in my previous email. One patch is for sander.F90 and the
other is for getcor.F90. They do seem to fix the problem, but it would be really good if some developer could triple-check them. In particular, the really important thing to verify is that the stages
and replicas are correctly matched upon restart.

So, I would be extremely grateful if someone could check that and determine for certain whether the patches properly fix the problem.



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 Sun Jan 31 2021 - 12:30:02 PST
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