[CP2K-user] [CP2K:16392] 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 e*nsemble onvert to NVT * e*nsemble 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. *

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/592fc283-d89b-44dc-8b3d-736d27890da0n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20211219/1ab7ef26/attachment.htm>