I was thinking more in terms of the way you have things set up
in the input script. But it may be the way the stress tensor
is being calculated. If you send me your input script I'll
look it over. As far as figuring out if LAMMPS is calculating
things
correctly, you could use computes for the different groups
(rigid/non-rigid) and see if those quantities make sense.
Matt
Date: Wed, 18 Aug 2010 23:10:48 -0600
From: dongsheng zhang <[email protected]...>
Subject: Re: [lammps-users] several questions in npt
simulation of rod-coil polymers and typo in the document of
fix rigid