path-integral MD using PINT

lar... at lar... at
Tue Sep 22 18:27:03 UTC 2015

Dear all,

I want to start using the path-integral MD capabilities of cp2k but 
unfortunately there is no much info as to what is the code doing or what 
the computational algorithms for the PINT module are (e.g. centroid MD, 
ring polymer MD?). Maybe I missed it but is there any publication focused 
on the PINT module in cp2k? What are the typical cp2k outputs from this 
kind of simulation? These simulations are very costly, especially if forces 
are calculated QM, so any info would about the tool be immensely helpful 
and reduce the "playing-around-to-see-what-happens" stage. Thanks for your 

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