On Thu, Feb 10, 2022 at 2:55 PM Phillips Hutchison < phillips.hutchi...@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 > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- 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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