Hi Fabricio,
Just going from my gut here but I think you might expect that kind of
behavior for any set of 3 atoms, although it probably depends on how you
are defining the instantaneous temperature (how are you
defining/calculating it?).
Regards,
Brian
On Tue, Oct 16, 2012 at 2:49 PM, Fabrício Bracht <bracht.iq.ufrj.br> wrote:
> Is it normal for the temperature to oscillate substantially in the
> soft core region. I got these outputs from the mdout file of a TI run
>
> Softcore part of the system: 3 atoms, TEMP(K) =
> 660.04
>
> And for the next output...
>
> Softcore part of the system: 3 atoms, TEMP(K) =
> 43.50
>
> I have set for the temperature of the system to be 298 K ntt = 3 and
> gamma_ln = 1
>
> The system temperature seems to be in order, it oscillates around 298 K.
>
> Thank you
> Fabrício
>
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Brian Radak : BioMaPS
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Received on Tue Oct 16 2012 - 12:30:03 PDT
