On Thu, Dec 10, 2009, Silvia Carlotto wrote:
> I am trying to compute the surface tension of an interface
>
> The formula for the surface tension,
> gamma, that I want to use is the following:
>
> gamma=(Lz/2)[<Pzz>-0.5(<Pxx>+<Pyy>)]
> Pzz is the normal pressure tensor component (average value for the entire
> simulation) and Pxx, Pyy are the lateral
>
> pressure tensor components.
>
> Is it possible to obtained these values directly from the simulation?
The individual pressure components are stored in the pres() array in runmd.f
(in sander). Search for "ntp > 0". You could then add print statements to
write out the information you want.
...dac
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Received on Sun Dec 13 2009 - 07:30:03 PST
