[gmx-users] Charge delocalization fullerene
r.perez.garcia at student.rug.nl
Sat Mar 10 18:03:35 CET 2012
I am trying to realistically de-localize 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 many information available.
Please let me now if you need any extra information.
Thank you very much in advance for any comment regarding this problem.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users