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

Justin A. Lemkul jalemkul at vt.edu
Wed Mar 23 03:46:08 CET 2011

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 A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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