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:
> 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
> 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 - 15:44:46 CST