CCL:G: working with charges
- From: "George V Papamokos"
<me00109|a|cc.uoi.gr>
- Subject: CCL:G: working with charges
Sent to CCL by: "George V Papamokos" [me00109###cc.uoi.gr]
Dear cclers,
Iam currently working with charged oligopeptides. These peptides are multiply
charged (positive and negative charges) resulting to a total charge either
positive or negative.
in the input of gaussian software i can give the total charge of the molecule
but how do I know that this is distributed as it should be?
For example, an oxygen is connected with a single bond with a carbon atom and it
carries a -1 charge. Two nitrogens are also connencted with two other Carbon
atoms and they carry a +1 charge each. Total charge -1. I declare the total
charge in the first lines of the input (1 1 ) but how do I know that the charges
are correctly distributed to the proper atoms?
Is it just a matter of bond distances?
Thank you in advance.
George Papamokos