NPE_F and NPH ensembles

SaeeD PourasaD saeedp... at gmail.com
Mon Jan 11 09:24:46 CET 2016


Dear CP2K users , 

I am new to CP2K and I try to learn MD simulation by this interesting code.
I have a question about two kinds of ensembles ; NPE-F and NPH :
As you know with using of NPE-F ensemble we can have constant energies but 
variable cell !
At the other hand with using of NPH ensemble we can have constant enthalpy 
but variable cell !
Since CP2K doesn't support NPH ensemble is it possible to use NPE-F instead 
of it ? 
Can I extract energy with this ensemble and use H = U + PV ( del_H = del_U 
+ P*del_V ) for getting instantaneous enthalpy ?   

Thanks for your attention .
Regards,
Saeed.
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