[CPMD-list] EAM and Classical Force Field

[Michael Sullivan]

Hi CPMD Users:

I've got a question about how to use EAM and general force fields in 
CPMD. We'd like to do QM/MM calculations but we're using metals so I 
don't think EGO or Gromos is the answer (they seem biologically 
oriented). Maybe I'm wrong. The manual seems to indicate that this can 
be done using CPMD alone but it doesn't have any documentation on it. 
Does anyone have an example input file or some explanation about what 
would go into an input when using EAM and/or a classical force field? 
My programming skills aren't quite good enough to figure out what's 
going on from the source.

Thanks in advance for any help.

Mike
michael at ihpc.a-star.edu.sg
http://homepage.mac.com/mbsullivan/home.html
http://www.ihpc.a-star.edu.sg/