path-integral MD using PINT
lar... at lbl.gov
lar... at lbl.gov
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
time!
Best,
Luis
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