[gmx-users] charge groups

[David van der Spoel]

On Tue, 2004-09-28 at 14:35, parinald at unsl.edu.ar wrote:
> Hi gmx´ers :
>                                                O
> my non-protein molécule:            (Phi)    /   \      (Psi)
>                                           AGP      BGP
> 
> have a converted topology (g96  to  gmx),  and when I run grompp  appears
> the following error message:
> 
> Fatal Error:  atoms 22 and 25 of the charge group 6 are in different
> energy_groups.
your energy groups must contain whole charge groups only (see topology)
> 
> My question is;  if  I define the charge groups as energy_groups in 
> ***.mdp file  (and index file), will affect the analysis with g_rama, for
> example?.
You can only analyze proteins with g_rama anyway...

> 
>                                                                                                      Thank
> you.
> 
> 
> 
> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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