[gmx-users] unit of surface tension, KJ/mol?

[Justin A. Lemkul]

Elisabeth wrote:
> 
> 
> On 22 March 2011 22:31, Justin A. Lemkul <jalemkul at vt.edu 
> <mailto:jalemkul at vt.edu>> wrote:
> 
> 
> 
>     Elisabeth wrote:
> 
>         Hello,
>          I did two simulations on the same system using versions 4.0.7
>         and 4.5.3. It seems like the unit of surface tension is not the
>         same in these versions because I am getting ~250 KJ/mol an in
>         4.0.7 and ~ 5000bar nm in 4.5.3?! How KJ/mol can be converted
>         into bar nm? Can anyone help please.
> 
> 
>     Is this from g_energy output?  In past versions, everything was
>     printed as "kJ/mol," even quantities that obviously weren't, like
>     temperature, pressure, etc.
> 
> 
> Yes, so why are the results so different. I am using exactly the same 
> mdp file.! 
> 
> 

Any pressure-related quantity is going to be subject to enormous fluctuations. 
This has been discussed within the last few days.  Without seeing the .mdp file 
and a description of the system, it's hard for anyone to comment on what the 
results might mean.

-Justin

-- 
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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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