<div dir="ltr"><span style="font-family:arial,sans-serif;font-size:13px">Hi David</span><span style="font-family:arial,sans-serif;font-size:13px">,</span><div style="font-family:arial,sans-serif;font-size:13px">Thanks for your reply. I don't know how to upload example files to the redmine issue and when I tried to attach my files in the reply email, I received a message saying that the size of attachment is too large and needs authorization. Could you tell me how to add files to the redmine issue page?</div>
<div style="font-family:arial,sans-serif;font-size:13px">Thanks!</div><div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px">Best,</div><div style="font-family:arial,sans-serif;font-size:13px">
Mark</div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Thu, Nov 7, 2013 at 1:17 AM, David van der Spoel <span dir="ltr"><<a href="mailto:spoel@xray.bmc.uu.se" target="_blank">spoel@xray.bmc.uu.se</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="HOEnZb"><div class="h5">On 2013-11-07 00:09, Tianwu Zang wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
I found that when doing replica exchange, serious problems will<br>
happen if temperatures of replicas are not in ascent order. For example,<br>
the temperature of replica 1 is 500K while the one in replica 2 is 300K,<br>
then even if the exchange request is denied(as shown in the log file),<br>
two copies are still exchanged.<br>
I suggest to modify line 1258~1259:<br>
<br>
if( destinations[i] != i)<br>
bAnyReplicaExchanged = TRUE;<br>
<br>
into<br>
<br>
if( destinations[i] != re->ind[i])<br>
bAnyReplicaExchanged = TRUE;<br>
<br>
because if temperatures of replicas are not in ascent order, re->ind[i]<br>
is not equal to i, while in line 978, destinations[i] are initialized as<br>
re->ind[i].<br>
</blockquote></div></div>
Redmine issue created.<br>
<a href="http://redmine.gromacs.org/issues/1377" target="_blank">http://redmine.gromacs.org/<u></u>issues/1377</a><br>
<br>
Could you please upload example files?<span class="HOEnZb"><font color="#888888"><br>
<br>
-- <br>
David van der Spoel, Ph.D., Professor of Biology<br>
Dept. of Cell & Molec. Biol., Uppsala University.<br>
Box 596, 75124 Uppsala, Sweden. Phone: <a href="tel:%2B46184714205" value="+46184714205" target="_blank">+46184714205</a>.<br>
<a href="mailto:spoel@xray.bmc.uu.se" target="_blank">spoel@xray.bmc.uu.se</a> <a href="http://folding.bmc.uu.se" target="_blank">http://folding.bmc.uu.se</a><br>
-- <br>
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</font></span></blockquote></div><br></div>