[CP2K-user] NPT EQUATIONS

Omar Abou El Kheir o.abou... at campus.unimib.it
Wed Aug 21 13:05:51 UTC 2019


Hello, 
I am interested in NPT Simulations for my thesis. Before starting 
simulations i have tried to read about the theoretical aspects of this type 
of simulations. In literature I found that there are many different types 
of barostats and their relative equation of motion.  So I would like now 
know which barostats are implemented in cp2k and how to figure out the 
their parameters. For example  I may be interested  in the Parrinello 
Rahman barostat  which has a piston mass as a parameter (when its given by 
(3*M_tot)/(4*pi^2) it assume a physical significance) but it's difficult to 
understand whether this parameter is represented by timecon keyword  or 
mass subsection in the barostat.

Thanks in advance 
Omar
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190821/3a6f17cf/attachment.html>


More information about the CP2K-user mailing list