[gmx-users] dummy atoms

[David van der Spoel]

On Wed, 2002-10-23 at 11:08, Frank Wennmohs wrote:
> Hello all!
> 
> Is it possible that there are some restrictions
> as to where dummy atoms can be placed in
> a molecule's topology?
> 
> As I performed the following scenario:
> I inserted dummy atoms in a protein topology generated
> by pdb2gmx and renumbered all atoms and charge groups thereafter.
> Afterwards gmx complained about not defined angles like
> simple backbone angles!
> 
> 
> Has anyone an explanation for this?
DId you also renumber all the angles and bonds etc.?
> 
> 
> Frank
> 
> 
> 
> 
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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://xray.bmc.uu.se/~spoel
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