[Pw_forum] How to set the ensemble when doing molecule dynamics calculation with pw.x

[Axel Kohlmeyer]

On Sat, 2009-06-06 at 20:13 +0800, Lu Yunhao wrote:
> Dear All

> Can the pw.x code do molecule dynamic calculation with NVE ensemble?

yes, of course!

> I search the Manu and can not find any descriptions about ensemble.

well, all you have to do is to a) have a constant number of atoms,
b) a constant volume, and c) _not_ control the temperature.

a) is trivial (you cannot add or remove atoms anyways)
b) is simple, too (this is the default)
c) only requires a look at the documentation of the &ions
   namelist. check out "tempw"

it cannot get much simpler.
    axel.
>  
> 
> Best wishes,
> 
> Yunhao
> 
> Resear Fellow
> 
> NUS
> 
> 
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-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
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