Re: [AMBER] Default temperature regulation during production run: Missed to declare ntt option

From: Carlos Simmerling <carlos.simmerling.gmail.com>
Date: Tue, 14 Jul 2020 12:41:37 -0400

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
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