[gmx-users] Tcoupl default setting
Mark.Abraham at anu.edu.au
Fri Apr 22 00:36:51 CEST 2011
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
> 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.
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