How frequently are you trying to exchange? =================== Micholas Dean Smith, PhD. MRSC Post-doctoral Research Associate University of Tennessee/Oak Ridge National Laboratory Center for Molecular Biophysics
________________________________________ From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se <gromacs.org_gmx-users-boun...@maillist.sys.kth.se> on behalf of Ligesh Lichu <lichulig...@gmail.com> Sent: Friday, July 20, 2018 4:39 AM To: gmx-us...@gromacs.org Subject: [gmx-users] REMD Showing Zero Exchange Probability Dear all, I have performed REMD for a system containing Protein, Reline, Urea and Water in the temperature range 290 to 450 K consist of 16 replicas out of 47 replicas generated by REMD temperature generator. But after the MD simulation the exchange probability is zero. I have used position restraints for reline, urea and protein. Is there any chance that position restraints cause the exchange probability to be zero? I have one more query that, the REMD temperature generator produced around 45 to 54 replicas for my system in the required temperature range. But I have only 80 processors to do the job, So is it necessary to choose the consecutive temperature replicas given by the REMD temperature generator or I can skip some temperatures in between? If I am using the equation *Ti = T0 exp (k* i)*, what determines the value of 'k' how it affects the exchange probability? How can I choose the value of 'k' for an arbitrary system? Thanks in advance... -- 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. -- 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.