[gmx-users] Charge delocalization fullerene

[Tsjerk Wassenaar]

Your statement of regret contradicts with the consciousness behind your
action, which is actually underlined by that statement...

Besides, maybe noone knew a good answer to your question. Try to elaborate
on it and add what you could find yourself in the time since your previous
post.

Cheers,

Tsjerk

On Mar 11, 2012 3:34 PM, "R.Perez Garcia" <r.perez.garcia at student.rug.nl>
wrote:

Dear all,
Sorry for spamming.


I am trying to delocalize a charge over all the carbon atoms of a fullerene.

> Up to now I just put 1/60 on each and a contra-ion far away from the
bucky ball. I do not believe...
It would be very nice if you can indicate which would be the best way of
doing this. I heard about "shell model" but there is no much information
available.

> Please let me now if you need any extra information.
Thank you very much in advance.
R


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