[gmx-users] Editing index.ndx, Ener. Groups and rerun

[David]

On Thu, 2002-10-17 at 18:58, Alan Wilter Sousa da Silva wrote:
> Hi List!
> 
> 	I have system divided in 4 groups (for temperature and energy):
> protein, ligand, water and ion.  I created a 5th new group protein+ligand
> and defined it in my energy-groups at *.mdp file.  However, when I try to
> run grompp I got a error:
> 
> Fatal error: Atom 0 in multiple Energy Mon. groups (16 and 0)
> 
> 0 for group System and 16 for group PR_LIG
> 
> Cannot I monitor such group?  Any help would be very 
No you can not. You can however sum the terms after wards:
E(A+B) = E(A) + E(B) + E(AB) is the interaction energy
where E
> 
> Cheers,
> 
> -----------------------
> Alan Wilter S. da Silva
> -----------------------
>  Laboratório de Física Biológica
>   Instituto de Biofísica Carlos Chagas Filho
>    Universidade do Brasil/UFRJ
>     Rio de Janeiro, Brasil
> 
> 
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-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel
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