[gmx-users] unit of surface tension, KJ/mol?
katesedate at gmail.com
Wed Mar 23 03:44:04 CET 2011
On 22 March 2011 22:31, Justin A. Lemkul <jalemkul at vt.edu> wrote:
> Elisabeth wrote:
>> 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
> 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
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