[CPMD-list] EAM and Classical Force Field

[Ari P Seitsonen]

Dear Mike,

  We have implemented the EAM part into CPMD; it's not yet fully
operational to be used as a mixed DFT-EAM/QM-"MM" code, I tried it lately
but there's still something wrong (i.e. a "feature" ;). However that
implementation would still use the same box for the DFT and EAM subsystem,
thus increasing the number of vacuum and that way the number of plane
waves needed a lot! So it would not be usable for very big systems. If
someone is interested to implement the different boxes for the two
different calculations - it might even be very easy, I guess - we can
certainly provide help in the effort.

    Greetings from Zurich,

       apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
 Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
 Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35      
 Anschrift: Physikalisch Chemisches Institut (PCI), Universität Zürich (UniZh)
 Indirizzo: Winterthurerstrasse 190, CH-8057 Zürich
 Address:   Schweiz / Svizzera / Suisse / Svizra / Switzerland

On Fri, 1 Oct 2004, Michael Sullivan wrote:

> 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/
> 
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