AMBER Archive (2009)

Subject: Re: [AMBER] pressure tensor components

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• In reply to: Silvia Carlotto: "[AMBER] pressure tensor components"
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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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• Previous message: case: "Re: [AMBER] Nmode "not running properly" problem in MM_PBSA"
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