[CPMD-list] Where to find more examples?

[Weiqiao Deng]

Dear Axel,


Many thanks for your message.
I have one more question. 32-bulk water is a neutral system. If we have
extra OH- or H+ in the system, we set the charge as -1 or +1 for whole
system? Do we have a way to set the particle extra H's charge as +1?
Thanks.

Weiqiao


On Thu, 18 Mar 2004, Axel Kohlmeyer wrote:

> On Wed, 17 Mar 2004, Weiqiao Deng wrote:
> 
> WD> Dear list,
> WD> 
> WD> I am a beginner to use CPMD and hope to find more examples to repeat and
> WD> learn CPMD simulation.
> WD> 
> WD> Here is the special example I am interested at repeating. Anyone has that
> WD> input file of that example? Thanks in advance.
> WD>  
> WD> Tuckerman ME, Marx D, Parrinello M
> WD> The nature and transport mechanism of hydrated hydroxide ions in aqueous
> WD> solution NATURE 417 (6892): 925-929 JUN 27 2002
> 
> dear weiqiao,
> 
> there is a 32-bulk water example in the cpmd-test archive,
> using MT pseudopotentials, you could use that as a starting point.
> 
> i suggest you first equilibrate a suitable configuration with
> a classical MD simulation (i found the SPC/E water potential 
> seems to yield structures, that are very close to the 
> CP-MD structures with the BLYP functional). this way you
> would have a comparatively short equilibration time
> for the CP-MD run (compared to, e.g. removing a hydrogen
> atom from a bulk water system). 
> 
> btw: don't forget to set the charge or you 
> will get very surprising results. <g>
> 
> good luck,
> 	axel.
> 
> WD> 
> WD> Weiqiao
> WD> 
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> WD> 
> WD> 
> 
>