[CP2K:7015] path-integral MD using PINT

S Ling lingsa... at gmail.com
Wed Sep 23 12:19:23 UTC 2015


I am not very familiar with the PINT module in CP2K, but you may have a
look at i-PI, see


It provides an interface to run PIMD calculations with CP2K.


On 22 September 2015 at 19:27, <lar... at lbl.gov> wrote:

> 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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