[gmx-users] Charge delocalization fullerene
r.perez.garcia at student.rug.nl
Sun Mar 11 15:34:17 CET 2012
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 this is the best approach but I can not think on a better solution as I started with gromacs two months ago.
> 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.
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