[gmx-users] Fwd: energy and charge groups

[Guillem Portella]

Hi again,

There's no problem anymore. The trick of defining a new itp for the selected 
molecule worked. So actually it was an stupid mistake, a little mess with 
atom numbers. Sorry for polluting the list.

Guillem

Subject: energy and charge groups
Date: Thursday 21 July 2005 13:16
From: Guillem Portella <gportel at gwdg.de>
To: gmx-users at gromacs.org

Hi everybody,

I'm currently trying to monitor the energy of individual water molecules
( tip4p). When I defined one of them as an energy group, grompp complains

"Fatal error: atoms 30463 and 30465 in charge group 12310 are in different
energy groups"

where one of the atoms belongs to the energy group I'm defining and the other
belongs to SOL. It seems to me that grompp puts different water molecules in
the same charge group. I tried to create and individual itp file for each of
the molecules I'm interested in, but the result is the same.

Am I right? Does anybody know how can I solve this problem?

Thanks in advanced.

Guillem


*******************************************************
 Guillem Portella
 Computational biomolecular dynamics group at the
 Max Planck Institute for Biophysical Chemistry
 Am Fassberg 11
 D-37077 Goettingen -- Germany --
 phone: ++49-551-2012309
 fax: ++49-551-2012302
 Email: gportel at gwdg.de
*******************************************************

-------------------------------------------------------

-- 
*******************************************************
 Guillem Portella 
 Computational biomolecular dynamics group at the 
 Max Planck Institute for Biophysical Chemistry 
 Am Fassberg 11 
 D-37077 Goettingen -- Germany --
 phone: ++49-551-2012309 
 fax: ++49-551-2012302 
 Email: gportel at gwdg.de 
*******************************************************