Elisabeth wrote:
On 22 March 2011 22:31, Justin A. Lemkul <jalem...@vt.edu
<mailto:jalem...@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
--
========================================
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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