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.
Mark
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