[gmx-users] cgnr order
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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