Re: Pressure calculation method

From: Alexandre A. Vakhrouchev (makaveli.lcf_at_gmail.com)
Date: Sun Jun 03 2007 - 03:23:04 CDT

Allready got answers in GROMACS manual)

2007/6/1, JC Gumbart <gumbart_at_ks.uiuc.edu>:
>
> 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 * [image: $<$] timesteps between pressure output [image:
> $>$]
> *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
>
>
>

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:46:24 CST