[CPMD-list] Constant pressure MD with BO dynamics

[Axel Kohlmeyer]

On Fri, 12 Aug 2005, Gana Natarajan wrote:

GN> Dear List Members,

dear gana,

GN> I would like to know how to perform constant-pressure molecular
GN> dynamics with Born-Oppenheimer dynamics.

if you want to do this with CPMD, you'd have to implement it.
currently, there constant pressure MD support is only implemented 
for car-parrinello MD. 

regards,
	axel.

GN> 
GN> Thanks,
GN> 
GN> Gana
GN> _______________________________________________
GN> CPMD-list mailing list
GN> CPMD-list at cpmd.org
GN> http://cpmd.org/mailman/listinfo/cpmd-list
GN> 
GN> 

-- 

=======================================================================
Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.