
From:  Jon Halverson 
Subject:  Re: [ESPResSo] pressure tensor cannot be calculated for cossquare 
Date:  Sun, 04 Apr 2010 14:58:26 +0200 
Useragent:  Thunderbird 2.0.0.12 (X11/20080213) 
Mikhail,yes, for the threebody potentials only the cossquare doesn't properly compute the pressure tensor (it ignores the offdiagonal elements). Everything is fine for cosine, harmonic and tabular.
You can prove this to yourself by running a simulation with only three particles for a single time step and comparing the ESPResSo result to a calculation by hand. We've done this as well as much more extensive testing using a second simulation code and everything is consistent. This doesn't work for the cossquared potential simply because no one has done the coding for it yet (to do it just follow the examples of the others).
Jon Mikhail Stukan wrote:
Dear all, In v2.1.5 vesion the is now a warning that pressure tensor cannot be calculated for cossquare. Is this problem related to cossquare angle potential only? If yes, then does it mean that in case of tabulated angle potential there is no problem with pressure tensor calculation? Many thanks, Mikhail _______________________________________________ ESPResSo mailing list address@hidden https://fias.unifrankfurt.de/mailman/listinfo/espresso
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