Re: Pressure calculation method

From: JC Gumbart (gumbart_at_ks.uiuc.edu)
Date: Fri Jun 01 2007 - 11:59:23 CDT

The instantaneous values aren't very useful. Off diagonal elements
should average to zero over time though.

On Jun 1, 2007, at 9:05 AM, Alexandre A. Vakhrouchev wrote:

> Hi all!
> This question is the continue of my previous request:
> http://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l/5861.html
>
> In NAMD user guide we get:
> outputPressure timesteps between pressure output
> Acceptable Values: nonnegative integer
> Default Value: 0
> Description: The number of timesteps between each pressure output
> of NAMD. If specified and nonzero, atomic and group pressure
> tensors will be output to stdout.
> What actualy "pressure tensor" means? I wander because it is not
> symmetric:
>
> PRESSURE: 100 -11107.1 137.456 -266.118 142.643 -11087.4 172.275
> -172.297 159.271 -9452.14
>
> It is
> PRESSURE: ts Pxx Pxy Pxz Pyx Pyy Pyz Pzx Pzz
>
> isn't it? Where Pij equals to Pji.
>
> Thanks in advance!
>
> Dr. Alexandre Vakhrouchev
>

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