Hi all, I am performing replica exchange MD simulations. Here, I attach the part of a log file which gives info about the exchanges made at step 46000 and 47000. It is just a test run. As you can see, on the line 2, it is indicated that the exchange is made between the rep 1 and rep 2 or between the repl2 and repl3. The case is the same for other time steps. There are no other types of pairs.
Why? Replica exchange at step 46000 time 92 Line 2: Repl 1 <-> 2 dE = 3.006e-01 Repl ex 0 1 x 2 3 x 4 5 x 6 7 x 8 9 x 10 11 x 12 13 Repl pr .74 1.0 1.0 .70 .40 1.0 Replica exchange at step 47000 time 94 Line 2: Repl 2 <-> 3 dE = 7.473e-01 Repl ex 0 x 1 2 3 4 x 5 6 x 7 8 x 9 10 11 12 13 Repl pr .04 .47 1.0 1.0 .65 .60 .34 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
