[gmx-developers] LJ and Coloumb per atom per group

[Pieter van 't Hof]

Sorry, I forgot to add that this concerns only the short range versions 
of LJ and Coloumb

-------- Forwarded Message --------
From: Pieter van 't Hof <pieter.van.t.hof at logica.com>
Reply-to: Discussion list for GROMACS development
<gmx-developers at gromacs.org>
To: gmx-developers at gromacs.org
Subject: [gmx-developers] LJ and Coloumb per atom per group
Date: Tue, 28 Jul 2009 10:02:13 +0200

Hello,

I would like to know where the LJ interaction is calculated (separately
6 and 12 if possible) and coloumb forces per atom.

The idea is to generate an overview of the per-atom LJ and Coloumb
forces per energy group (So, for example, knowing of each atom in the
Ligand what its LJ6, LJ12 and CLB values are)

I am a experienced programmer, but quite new in the architecture of
Gromacs. A short hint to the correct place of calculation (and
preferably where additional atom information (such as number and group)
is available) should be enough :)

Thanks in advantage

Pieter 
Please help Logica to respect the environment by not printing this
email / Pour contribuer comme Logica au respect de l'environnement,
merci de ne pas imprimer ce mail / Bitte drucken Sie diese Nachricht
nicht aus und helfen Sie so Logica dabei, die Umwelt zu schtzen / Por
favor ajude a Logica a respeitar o ambiente no imprimindo este correio
electrnico. This e-mail and any attachment is for authorised use by the
intended recipient(s) only. It may contain proprietary material,
confidential information and/or be subject to legal privilege. It should
not be copied, disclosed to, retained or used by, any other party. If
you are not an intended recipient then please promptly delete this
e-mail and any attachment and all copies and inform the sender. Thank
you. 
_______________________________________________
gmx-developers mailing list
gmx-developers at gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-developers
Please don't post (un)subscribe requests to the list. Use the 
www interface or send it to gmx-developers-request at gromacs.org.

Please help Logica to respect the environment by not printing this email  / Pour contribuer comme Logica au respect de l'environnement, merci de ne pas imprimer ce mail /  Bitte drucken Sie diese Nachricht nicht aus und helfen Sie so Logica dabei, die Umwelt zu schützen /  Por favor ajude a Logica a respeitar o ambiente nao imprimindo este correio electronico.



This e-mail and any attachment is for authorised use by the intended recipient(s) only. It may contain proprietary material, confidential information and/or be subject to legal privilege. It should not be copied, disclosed to, retained or used by, any other party. If you are not an intended recipient then please promptly delete this e-mail and any attachment and all copies and inform the sender. Thank you.