[CPMD-list] molecular dynamics: classical

[Dr. Carla Molteni]

Dear Eric, 

The keyword CLASSICAL is for dealing with a classical liquid
acting as a pressure transmitting medium surrounding a non-periodic
DFT-treated object, such as a nanocrystal; it is somehow different 
than a QM/MM method where you partition the system in regions treated
with different levels of accuracy (or if you want it is a very specific
QM/MM case). It is not documented.
Reference: R. Martonak, C. Molteni and M. Parrinello, PRL 84, 682 (2000) 

Best regards, 

Carla Molteni 

------------------------------------------------------------------------------
Dr Carla Molteni                              Tel. +44 1223 337378
University of Cambridge                       Fax. +44 1223 337356
Cavendish Laboratory                          email: cm10020 at phy.cam.ac.uk
Theory of Condensed Matter
Madingley Road
Cambridge CB3 0HE (UK)
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On Wed, 9 Oct 2002, eric hu wrote:

> Hi I was wondering if anybody can explain "classical"
> under molecular dynamics keyword in cpmd session. Is
> it some sort of MM? Also I heard about some QM/MM
> calculations with CPMD. Are there any codes available
> for this purpose? Thanks.
> 
> Best,
> -Eric
> 
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