Hello,
I need to simulate an organic dimer complexed with Ag+. For the organic molecule I am using GAFF, so I would like to
find Ag+ parameters in Amber or GAFF. Could anyone help me to find them?
Some
time ago I have worked with Ag clusters, and I have found appropiate
sigma and epsilon values for Ag (0). I suppose that these sigma and
epsilon values cannot be used for Ag+, is it OK? Sigma and epsilon are
related with the radius of the element, so I suppose that it should
change from Ag(0) to Ag+. Any comment will be appreciated.
Best wishes,
Rebeca.
Dr. Rebeca Garcia
Santiago de Compostela University
Spain
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Jul 10 2014 - 02:00:02 PDT
