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

Pieter van 't Hof pieter.van.t.hof at logica.com
Tue Jul 28 10:02:13 CEST 2009


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


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.

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-developers/attachments/20090728/3c997d1b/attachment.html>

More information about the gromacs.org_gmx-developers mailing list