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On 4/22/2011 1:51 AM, Charlie Forde wrote:
<blockquote cite="mid:DUB103-w87D2B34E725E6E7E4EA10E3920@phx.gbl"
type="cite">
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Dear All,<br>
<br>
I had intended to perform an NPT simulation, however although I
selected a barostat I omitted to select a thermostat, nevertheless
I did set tc_grps= system, tau_t = 0.1 and ref_t= 300. My
temperature appears to fluctuate around the desired 300 K. My
question is, by setting tau_t and ref_t has a default thermostat
also been turned on by default </blockquote>
<br>
No.<br>
<br>
<blockquote cite="mid:DUB103-w87D2B34E725E6E7E4EA10E3920@phx.gbl"
type="cite">and if so which one, or have I not performed an NPT
but rather an NPE simulation with my apparent well behaved
temperature just being coincidental. Needless to say there is no
mention of tcoupl in the output file.<br>
</blockquote>
<br>
Generate a short run that does use temperature coupling and compare
the .log files with diff. Or, just read through the first few
hundred lines of your .log file to see what it (doesn't) report
about T-coupling.<br>
<br>
Mark<br>
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