Project ID: plumID:19.054
Name: MetaFEP
Archive: https://github.com/piccig/MetaFEP/raw/master/nest_repo_MetaFEP.zip
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 |   |
Last tested: 22 Apr 2025, 10:16:05
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.
Click here to open manual pages for actions used in this project.
Submission history
[v1] 12 Jun 2019: original submission
[v2] 19 Aug 2019: updated doi
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