Project ID: plumID:19.034
Name: PTCV (proton tracker collective variable)
Category: methods
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

File Compatible with
ptcv_plumednest/plumed.dat tested on v2.8 tested on master with LOAD

Last tested: 30 Nov 2021, 15:57:36

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.

Submission history
[v1] 07 May 2019: original submission
[v2] 17 Jun 2019: new archive

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