[CP2K-user] Widom Particle Insertion Method

[Nicholas Winner]

Not some thing to be done by CP2K. You can use CP2K to generate several 
long MD runs from different initial conditions. Then each you can sample 
frames to perform Widom insertion on. Each Widom insertion would become a 
separate static calculation to perform (there will be quite a lot). You can 
try managing all these static calcualtions using a workflow packages like 
AiiDa or Atomate, but they won't be too complicated so that's not super 
necessary. Instead few python scripts (maybe using ASE or pymatgen) would 
take care of the structure generation.
On Thursday, May 20, 2021 at 1:52:20 PM UTC-7 jo... at gmail.com wrote:

> Hi, we want to do some random and periodic insertions of particles in an 
> existent cp2k trajectory of molten salt to calculate energy differences 
> between states. Is there a way to do this in cp2k? If not what would be a 
> good way to do random particle insertions periodically on a pure molten 
> salt? I appreciate you help in advance. 
>
> Blessings! 
>
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