On 4/22/2011 1:51 AM, Charlie Forde wrote:
Dear All,
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
No.
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.
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.
Mark
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