[CP2K:7015] path-integral MD using PINT

lbb10... at gmail.com lbb10... at gmail.com
Fri Mar 23 02:41:51 UTC 2018

Do you patch the i-pi with cp2k-4.1 sucessfully?
Could you give some instructions?

在 2015年9月23日星期三 UTC+8下午8:19:25,S Ling写道:
> Hi
> I am not very familiar with the PINT module in CP2K, but you may have a 
> look at i-PI, see 
> http://epfl-cosmo.github.io/gle4md/index.html?page=ipi
> It provides an interface to run PIMD calculations with CP2K.
> SL
> On 22 September 2015 at 19:27, <lar... at lbl.gov <javascript:>> 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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