Project ID: plumID:19.054
Keywords: metadynamics, chemistry, free energy perturbation
PLUMED version: 2.3
Contributor: GiovanniMaria Piccini
Submitted on: 12 Jun 2019
Last revised: 19 Aug 2019
Publication: G. Piccini, M. Parrinello, Accurate Quantum Chemical Free Energies at Affordable Cost, The Journal of Physical Chemistry Letters 10, 3727–3731 (2019)
PLUMED input files
Last tested: 12 May 2021, 10:17:14
Project description and instructions
A COLVAR file is present and a python script to run the MetaFEP free energy calculation. A README file illustrates how to produce a similar COLVAR file.
[v1] 12 Jun 2019: original submission
[v2] 19 Aug 2019: updated doi
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