[gmx-users] Replica Exchange Error
ilchorny at gmail.com
Mon Apr 13 06:42:14 CEST 2009
Will do thanks.
On Sun, Apr 12, 2009 at 7:50 PM, Mark Abraham <Mark.Abraham at anu.edu.au>wrote:
> 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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