[gmx-users] problem with exchange probabilities in remd
OZENGIN at KU.EDU.TR
Sun Feb 24 01:05:21 CET 2008
I am performing a remd simulation of a peptide+water system. I have tried different temperature distributions. I am using an NVT ensemble. My temperature coupling constant is 0.1 ps.
The problem is that upon increasing the temperature difference between the two replicas more than two (290==>294), the exchange probability decreases sharply, app. to 0.03.
I have changed the exchange frequency in order to get a better exchange probabilities. However, it has not affected the overall exchange probabilities so much.
Is there anybody who has encountered such a situation?
Thanks in advance
Computational Science & Engineering
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