[gmx-users] energy and charge groups

Guillem Portella gportel at gwdg.de
Thu Jul 21 13:16:55 CEST 2005

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 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 

More information about the gromacs.org_gmx-users mailing list