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

From: David A Case <>
Date: Tue, 14 Jul 2020 12:38:56 -0400

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.
>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 - 10:00:03 PDT
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