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?
e.g.
[atoms]
nr ................cgnr charge
1 ................ 1 0.3333
2 ................1 -0.6666
3 ................2 0.0000
4 ................3 0.5000
.........................
.........................
302 ..............1 0.333333
Thanks in advance.
Stephanie
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