[gmx-users] rerun warning

Mark Abraham 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.


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20100916/ffd6b911/attachment.html>

More information about the gromacs.org_gmx-users mailing list