[gmx-users] REMD problem in concept
sarbani_c84 at rediffmail.com
Tue Dec 2 12:49:48 CET 2008
I am having a doubt whether I have understood the concepts of Replica
exchange molecular dynamics correctly or not.
When a pair of replicas are exchanged, the one at higher temperature thet has
higher velocities, (which are rescaled after the exchange) comes with a higher energy. It's
kinetic energy gets reduced as velocities are rescaled. Thus its potential energy increases.
What happens to the replica that was at lower temperature? It's velocities need to be increased
to maintain the temperature. What happens to it's potential energy then?
I may be missing a very basic point and any suggestion regarding this will be highly helpful.
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