Will do thanks.<div><br></div><div>Ilya<br><br><div class="gmail_quote">On Sun, Apr 12, 2009 at 7:50 PM, Mark Abraham <span dir="ltr"><<a href="mailto:Mark.Abraham@anu.edu.au">Mark.Abraham@anu.edu.au</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;"><div class="im">Joe Joe wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
It works just fine without RE.<br>
</blockquote>
<br></div>
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 <a href="http://bugzilla.gromacs.org/" target="_blank">http://bugzilla.gromacs.org/</a> 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.<div>
<div></div><div class="h5"><br>
<br>
Mark<br>
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