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