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

From: Jorden Cabal <>
Date: Wed, 15 Jul 2020 12:29:20 +0900

Yes sir. It is not there in the manual as far as I have searched.
So lets us assume the system took ntt=0 by default and in that case, the
simulation will be NVE simulation, and the temperature and pressure should
vary. In my input file, I have used ntp=1 as well as ntb=2. From the
manual, I have figured out that in case ntp>0 and ntb=2, one can not
perform NVE simulation. Please correct me if I am wrong. Furthermore, the
out file shows clearly that the RMS in the pressure of the system is 0.0
and there are adjustments in volume. Please correct me if I am wrong.
In my opinion, I think the system has considered ntt=1 or 2 by default in
my case. Although, I am not sure. So, I was wondering that how can we find
the exact input parameters considered during simulation including ntt.
Thank you

On Wed, Jul 15, 2020 at 1:39 AM David A Case <> 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.
> >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 - 21:00:03 PDT
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