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.
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 _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
