Hello all, I am trying to do REMD simulation following the methodology given by Mark Abraham ( http://www.gromacs.org/Documentation/Tutorials/GROMACS_USA_Workshop_and_Conference_2013/An_introduction_to_replica_exchange_simulations%3A_Mark_Abraham%2C_Session_1B). My system is a small 34 residue protein in explicit water. I have generated temperatures using the server *http://folding.bmc.uu.se/remd/ <http://folding.bmc.uu.se/remd/>*, keeping the exchange probability constant at 0.2. The smallest temperature is 280K and highest temperature is 380K. I obtained a total of 20 replicas. However, the log file shows replica exchange statistics with average exchange probabilities varying from 0.03 to 0.28. The smaller values are for exchanges between higher temperature replicas.
I have also tried to reproduce simulations from an old paper which has used AMBER software, using the temperatures mentioned there. It is for a 35 residue protein in implicit water. The exchange probabilities vary from 0.32 to 0.72 when I am trying this in GROMACS. As I understand the exchange probabilities should be nearly constant. Can someone please help me with this. Any help is appreciated. Regards, Shubhangi Gupta PhD Research Scholar (YUS lab) Dept of Chemistry Indian Institute of Technology Bombay Powai, Mumbai-400076. e-mail ID: ignahbuhs.gup...@gmail.com shubhangi_gu...@iitb.ac.in -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.