[gmx-users] parameters for Ag+ ions
Rebeca García Fandiño
regafan at hotmail.com
Wed Jul 9 10:44:52 CEST 2014
I need to simulate an organic dimer complexed with Ag+ with GROMACS. 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.
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