[gmx-users] REMD ... again a problem with analysis (on the fly)

[X.Periole]

> 
> What I can see in each of my log file is (every 2 ps or 
>1000 steps, 
> having set this value as exchange rate) something like 
>this (this is 
> extracted form replica 3):
> 
> 
> Replica exchange at step 48000 time 96
> Repl 3 <-> 4  dE =  4.036e+01  dpV =  1.591e-03  d = 
> 4.037e+01
> Repl ex  0    1    2    3    4    5    6    7    8    9 
>  10   11   
> 12   13   14   15   16   17   18   19   20   21   22 
>  23   24   25
> Repl 
> pr        .00       .00       .00       .00       .00 
>      .00       .
> 00       .00       .00       .00       .00       .00 
>    

Do you ever get d < 0.0 ?? d seems to be the energy
(corrected by the pressure dpV) the program is using to
exchange. How did you distribute your temperatures ? Did
run small simulations to see how your system behave ? Are
there exhanges occuring ?

The best is probably for you to go into the code and check
by yourself. This is always a good exercise to have a
precise idea of what is happening.

Best
XAvier

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XAvier Periole
MD - Group
University of Groningen
The Netherlands
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