[gmx-users] rerun warning
mark.abraham at anu.edu.au
Thu Sep 16 12:55:15 CEST 2010
----- Original Message -----
From: "Poojari, Chetan" <c.poojari at fz-juelich.de>
Date: Thursday, September 16, 2010 20:33
Subject: RE: [gmx-users] rerun warning
To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> Hello Mark,
> Thank you very much for quick reply.
> I am looking for LJ and coul interactions, please can i know
> what can be done to avoid these warnings if incase i want to
> calculate kinetic quantities...
These are not kinetic quantities. They depend on positions of atoms, not velocities. If you need velocity-dependent data then you have no option but to rerun the trajectory, saving velocity coordinates suitably. But it sounds to me like you don't need to.
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