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

[Mark Abraham]

> Thank you for your answers! You are right, Mark. I looked at the md1.log
> file and when I looked at the others I saw that there were different pairs
> other than 1-2 and 2-3.
> Consequently, there is no problem then. All the pairs, providing their
> energies are overlapped sufficiently, are exchanged? Is it what is
> happening?

See what I wrote below.

>> 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
>
> Odd and even pairs are considered for exchange at alternate exchange
> attempts, of course, as described in the manual. The 'x' characters denote
> succesful exchanges, as you will see documented early on in the log file
> (e.g. grep "^Repl " *.log)

Mark