[gmx-users] exchanged pairs in the log file of a remd simulation

[OZGE ENGIN]

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
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Computational Science & Engineering
Koc University