[QE-users] PLUMED with Quantum ESPRESSO

[Paolo Giannozzi]

On Thu, Feb 10, 2022 at 2:55 PM Phillips Hutchison <
phillips.hutchison at yale.edu> wrote:

I’m wondering if there is a way to interface newer versions of PLUMED
> (v2.x) with the current version of QE (v7.0)


Of course there is a way, and maybe more than one, but it takes time and
effort. Some time ago I tried to figure out how to couple the new version
of PLUMED with QE. Eventually I figured out that I was unable to figure it
out. Given my limited interest in metadynamics, I gave up.


> or if an older version of QE can be enabled to run the fictitious charged
> particle BOMD with PLUMED v1.3, such as QE v6.5?


no idea. There is some documentation of what you can do with (old versions
of) PLUMED + QE  in Doc/plumed_quick_ref.tex.

Otherwise, is there a preferred code to interface with QE to run meta
> dynamics?
>

I am not aware of any metadynamics code coupled to QE. In principle it
should not be difficult.

Paolo

>
> Best,
> Phillips Hutchison
> NSF Graduate Research Fellow
> Hammes-Schiffer Group
> Yale University
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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