Subject: SUMMARY: Direct dynamics in g98

From: Jens Antony <antony.-at-.math.fu-berlin.de>
Date: Mon, 23 Aug 2004 18:16:46 +0200

Dear CCL,

here are the answers to my request from last Monday.

Thanks again.

Jens Antony

--
Free University Berlin
Institute for Mathematics II
Department of Mathematics and Computer Science
Arnimallee 2-6
D-14195 Berlin

-- Request --

Dear CCL,

the example of the 'Trajectory' keyword in the G98 manual does contain a 
syntax error which I would like you to help me to resolve.

Can anyone provide me with some additional information on the direct 
dynamics option in G98 and tell whether it is also availible in G03 ? 
Recommendation of other electronic structure programs with an MD option 
is welcome, too.

-- Answer 1 --

Jens - I would advise forgetting G98 for trajectories - there is no  
documentation and as far as I can tell it was never finished.  G03 is  
much much better, and documented, though it still seems to fail often.   
You could write your own program, pulling the forces from G98 or G03  
force calculations- that is what I did and it is instructive.  Anyway,  
the starting conditions depend so much on the kind of problem you are  
solving that you probably need to write that part of the program  
anyway. - Dan

Professor Daniel A. Singleton
University Faculty Fellow
Department of Chemistry
Texas A&M University
P.O. Box 30012
College Station, TX  77842-3012
(979) 845-9166
Fax: 979-845-4719

-- Answer 2 --

   Dr. Antony,

    The Trajectory keyword in G98 was still in development when the
manual went to bed and a number of features did not get implemented
or connected to keywords. 

    The only effective way to use this code is to use IOPs and I
recommend you look at the test cases, test379 and test380, as a
guide.

    With G03 the keyword has changed to BOMD, Born-Oppenheimer
Molecular Dynamics, and the implementation is more complete and
stable.  We also added ADMP, Atom-centered Density Matrix Propogation
molecular dynamics, which is a relative of Car-Parinello approach
using an extended Lagrangian.

-- 
Douglas J. Fox
Technical Support
Gaussian, Inc.
help.-at-.gaussian.com

-- Answer 3 --

CPMD is a good choice:

http://www.cpmd.org/

PWscf, CP, FPMD are also:

http://www.democritos.it/scientific.php

NWChem has MD capability

http://www.emsl.pnl.gov/docs/nwchem/nwchem.html

So does GAMESS (via DRC):

http://www.msg.ameslab.gov/GAMESS/

And pcGAMESS:

http://www.msg.ameslab.gov/GAMESS/dist.pc.html

ABINIT is yet another possible choice:

http://www.abinit.org/ABINIT/

Hope that helps.

Jim

--

Jim Kress