PLUMED-NEST

Project ID: plumID:19.071
Name: Time-independent free energies from metadynamics via Mean Force Integration
Archive: https://github.com/mme-ucl/plumed-nest-data/raw/master/MFI_paper_scripts.zip
Category: methods
Keywords: metadynamics, mean force integration, MFI, thermodynamic integration
PLUMED version: 2.4
Contributor: Matteo Salvalaglio
Submitted on: 23 Sep 2019
Publication: V. Marinova, M. Salvalaglio, Time-independent free energies from metadynamics via mean force integration. The Journal of Chemical Physics. 151 (2019)

PLUMED input files

File	Compatible with
MFI_paper_scripts/2D_double_well/plumed.dat
…FI_paper_scripts/Ibuprofen_patching/plumed_FES.dat
…er_scripts/Ibuprofen_patching/plumed_c1_escape.dat
…cripts/Ibuprofen_patching/plumed_c4c5c6_escape.dat
…nvegence_double_well_1D/TTmetaD/plumed_TTmetaD.dat
…nvegence_double_well_1D/WTmetaD/plumed_WTmetaD.dat
…_well_1D/WTmetaD_adapt/plumed_WTmetaD_adaptive.dat
…s/convegence_double_well_1D/metaD/plumed_metaD.dat
MFI_paper_scripts/reweighting/plumed_FB.dat
MFI_paper_scripts/reweighting/plumed_FB_rewe.dat
MFI_paper_scripts/reweighting/plumed_REWE.dat

Last tested: 22 Apr 2024, 21:10:03

Project description and instructions
This egg contains the input files and scripts to reproduce the simulations discussed in the paper Time-independent free energies from metadynamics via Mean Force Integration. Additional scripts and information available here.

Submission history
[v1] 23 Sep 2019: original submission

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