Subject: CCL: Summary: ab initio MD code

From: "Andrzej Szymoszek" <[email-masked]>
Date: Mon, 13 Sep 1999 15:15:11 MET

Some time ago, I posted the question about the ab initio
   MD codes available for research. I received answers, for which
   I am thankful. Here's the summary. The first part is based
   on what Kari Laasonen ([email-masked]) has written:

I found few freeware CP code and there are several   
inexpensive (?) well tested versions of CP program (or ab initio MD) for
more serious modelling. 

The free ones (I haven't try it)

http://poirot.sissa.it/~cava/CP/carpar_pub.html

JEEP (by F. Gygi)

http://irrmawww.epfl.ch/fg/jeep/jeep.html

(see also http://www.llnl.gov/str/Gygi.html)

The not free ones:
                          ------  1 -----

One is the Vienna code by J. Hafners group (mainly G. Kresse)  

http://tph.tuwien.ac.at/~vasp/ 

VAMP/VASP is not public domain - if you are interested in this package
please contact our boss Prof. Hafner at [email-masked].

                         -----   2   -------

Another is the FHI code: 

http://www.FHI-Berlin.MPG.DE/th/fhimd/

If you are interested in testing the  FHI98md  program package, you can
download a demo version. The limited demo version  (binary only) is
available
for free for various platforms. It has a built-in upper limit of eight
atoms per cell but no other restriction. 

If you like to use the full  FHI98md  program package (source code), you
have to register via our  registration page. But please note: The FHI98md 
program package is available for a cover charge of US$ 300 (on request we
may grant exceptions, e.g., for colleagues from developping countries).
means to accept our license terms . 

                           ------- 3 -------

The Parrinello's code is not freely aviable. I dont know the terms to get 
the code. See 

http://parrserv2.mpi-stuttgart.mpg.de/

There are many more groups having a good CP code 

P.S. Our own CP code (FINGER) is not well documented and not very usefull 
for non-experts.

     That would be Kari's contribution. Next, Andrew Horsfield,
   [email-masked], who can help but it is
   to be mentioned that in the code he means there has not yet
   been solved the problem of mixed quantum-classical interactions.
   
     And last but not least: I received a couple of letters from MSI
   people. They offer CASTEP and DMOL. The MSI person to be contacted
   depends on the country where the inquirer lives- see www.msi.com.
   It is interesting that researchers from Poland- maybe other 
   countries as well- have a "country-wide" license for using the MSI 
   software.       
      
      Thanks to all for providing useful information,

      Andrzej Szymoszek