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

Justin A. Lemkul jalemkul at vt.edu
Wed Mar 23 03:31:12 CET 2011

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.


> Thanks


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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