[gmx-users] Replica Exchange Error

Mark Abraham Mark.Abraham at anu.edu.au
Mon Apr 13 04:50:53 CEST 2009

Joe Joe wrote:
> It works just fine without RE.

OK well that sounds like after a replica exchange attempt, some data 
structure isn't being (re-)constructed correctly. See if you can 
construct a pair of .tpr files that reproduce the problem with replica 
exchange after a small number of replica exchange steps, and don't 
produce the problem without replica exchange. Then file a bugzilla 
http://bugzilla.gromacs.org/ with a full description of your 
observations, attaching those run input files. That way a developer can 
test your observation and/or debug and fix the issue.


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