On Tue, Jul 14, 2020 at 12:39 PM David A Case <david.case.rutgers.edu>
wrote:
> On Tue, Jul 14, 2020, Jorden Cabal wrote:
>
> >Unfortunately and by mistake, I forgot to use temperature regulating
> >parameters during starting simulations. Heating and equilibration are
> fine.
>
did you leave out the T regulation during all of the simulations? Heating
should not have worked without a thermostat.
> >I have checked the out file where parameters are detailed and see no line
> >describing temperature, but when I see the RMS fluctuation in temperature,
> >it is maintained almost constant. I was wondering what value of ntt is
> >taken by default.
>
> The default value for ntt is zero. This should be in the manual, but is
> not. Check for drift in your temperature: is it staying constant enough
> (for goverment work)?
>
> ...good luck....dac
>
>
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Received on Tue Jul 14 2020 - 10:00:04 PDT
