Project ID: plumID:19.034
Name: PTCV (proton tracker collective variable)
Keywords: proton tracker collective variable, path-metadynamics, CP2K, DFT-MD, acetic acid
PLUMED version: 2.4
Contributor: Bernd Ensing
Submitted on: 07 May 2019
Last revised: 17 Jun 2019
Publication: A. Pérez de Alba Ortíz, A. Tiwari, R. C. Puthenkalathil, B. Ensing, Advances in enhanced sampling along adaptive paths of collective variables, The Journal of Chemical Physics 149, 072320 (2018)
PLUMED input files
Last tested: 18 Aug 2019, 14:16:50
Project description and instructions
This allows to simulate proton dissociation. It requires PLUMED compiled with the Path-CV and PTCV code provided here. All the parameters used are explained in the PLUMED input file and in the article J. Chem. Phys. 149 (2018), 072320.
[v1] 07 May 2019: original submission
[v2] 17 Jun 2019: new archive
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