change of Ensemble in MD run

[egbertchang]

Hi everyone 

I want to use cp2k's QS for MD simulation.. I want to perform a 20ps NPT simulation first to make sure the system  in equilibrium , and then RUN 30ps NVT simulation to analyzes.

In cp2k input files ,can NPT ensemble onvert to NVT  ensemble smoothly , just like the lammps input files ?

Or I have to get the coord. after the NPT simulation . and put the coord. into another CP2K inputfile to run NVT simulation. 

[Thomas Kühne]

You can use EXT_RESTART and directly change the ensemble in the input, but in that case you have to be careful what is it exactly what you restart. 

Alternatively, you can do it the way you mentioned, but please also adapt the cell! The most simplest way is to take the *.restart file change the ensemble 

and rerun. 

Best, 

Thomas Kühne

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==============================

Thomas D. Kühne

Dynamics of Condensed Matter

Chair of Theoretical Chemistry

University of Paderborn

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Germany

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