Dear Sir, I ran the REMD simulation with temp. distribution discussed in my last thread. Each replica was run for 50 ns
Replica exchange statistics Repl 24999 attempts, 12500 odd, 12499 even Repl average probabilities: Repl 0 1 2 3 4 5 6 7 8 9 10 11 12 Repl .22 .19 .18 .16 .19 .21 .23 .25 .26 .29 .28 .28 Repl number of exchanges: Repl 0 1 2 3 4 5 6 7 8 9 10 11 12 Repl 2661 2369 2296 2008 2360 2668 2866 3119 3234 3549 3469 3475 Repl average number of exchanges: Repl 0 1 2 3 4 5 6 7 8 9 10 11 12 Repl .21 .19 .18 .16 .19 .21 .23 .25 .26 .28 .28 .28 Now, how to find the potential energy overlap for each replica??.. I have obtained the pot. energy for each replica separately.. -- Bharat -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
