[gmx-users] cgnr order

[Stephanie Bluebear]

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?

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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