EAM Force Field for Au
rod... at gmx.ch
Tue Sep 30 20:11:18 CEST 2008
I would like to do a classical simulation of a Au surface with water
on it using the embedded atom method (EAM) for the Au atoms. In tests/
Fist/regtests-3 I found examples and a potential file (tests/Fist/EAM/
CU.pot) for Cu which I applied successfully. Now I am looking at the
paper by Foiles, Baskes, Daw in PRB 32 (12), p. 7983, in 1986 and I do
find the parameters for Au but it is not obvious to me how to
translate these parameters into a potential file that is needed by
My questions are:
How is this done? What do I need to do?
Thanks a lot!
More information about the CP2K-user