Project ID: plumID:19.054
Name: MetaFEP
Category: methods
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

File Compatible with
plumed.dat tested on v2.9 tested on master

Last tested: 26 Feb 2024, 07:31:08

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.

Submission history
[v1] 12 Jun 2019: original submission
[v2] 19 Aug 2019: updated doi

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