[gmx-users] Pressure coupling

[David van der Spoel]

On 2010-07-15 16.01, Justin A. Lemkul wrote:
>
>
> Sai Pooja wrote:
>> Hi,
>>
>> I am aware there have been many threads on this topic and I have
>> looked at some of them. I would still like to make this query. I am
>> running an npt equilibration run for a solvated protein using
>> Charmm27-Tip3p (nocmap). I ran the simulation for 1ns. The average
>> values of pressure converge to 1.1 (ref=1.0), however, the
>> fluctuations are not only large but range from -10^2 --- +10^2. I am
>> pasting an excerpt from my log file here:
>>
>
> Seems perfectly normal to me.
>
> http://www.gromacs.org/Documentation/Terminology/Pressure#Fluctuation
>
> <snip>
>
>>
>> Moreover, in this particular version of gromacs (git version, 20th
>> June, 2010), RMS fluctuations are not reported in the log file.
>>
mdrun -nocompact

>
> This might be nice to restore, but you can still get all of that from
> g_energy.
>
> -Justin
>
>> Pooja
>>
>>
>>
>>
>> --
>> Quaerendo Invenietis-Seek and you shall discover.
>>
>


-- 
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se