[gmx-users] Pressure coupling

[Justin A. Lemkul]

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.
> 

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.
> 

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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