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: ml><body><h1>503 Service Unavailable</h1> No server is available to handle this request. </body></html
PLUMED input files
Last tested: 15 Oct 2019, 20:05:44
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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