OZGE ENGIN wrote:
Hi all,
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.
I was going to suggest out webserver http://folding.bmc.uu.se/remd/index.php
when I realized you're doing NVT simulations (which we don't support
yet). Why are you using NVT? It will mean your high T samples are at
high pressure as well.
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
Ozge Engin
=================================
Computational Science & Engineering
Koc University
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--
David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755.
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