[gmx-users] cgnr order

Mark Abraham Mark.Abraham at anu.edu.au
Wed Oct 4 03:25:55 CEST 2006

Stephanie Bluebear wrote:
> Dear Simulators,
> Do the numbers in the cgnr column necessarily need to be in ascending 
> order? I have a topology of a molecule and would like to acetylate some 
> residues, whose atoms numbers (and charge group numbers) are in the 
> middle of the pack . I have added the atoms I need to add at the end of 
> the [atoms] directive. The new charge groups include some of the new and 
> old atoms, to ensure integer charge values.  However, this means the 
> cgnrs are not ascending any more. Is this allowed?

Try it on a small molecule and see.


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