[Top][All Lists]

[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

Re: [ESPResSo] pressure tensor cannot be calculated for cossquare

From: Jon Halverson
Subject: Re: [ESPResSo] pressure tensor cannot be calculated for cossquare
Date: Sun, 04 Apr 2010 14:58:26 +0200
User-agent: Thunderbird (X11/20080213)


yes, for the three-body potentials only the cossquare doesn't properly compute the pressure tensor (it ignores the off-diagonal 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).


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,

ESPResSo mailing list

reply via email to

[Prev in Thread] Current Thread [Next in Thread]