Project ID: plumID:24.013
Name: Estimating Free Energy Surfaces and their Convergence from multiple, independent static and history-dependent biased molecular-dynamics simulations with Mean Force Integration
Archive: https://github.com/mme-ucl/plumed-nest-data/raw/master/MFIpaper_NEST.zip
Category: methods
Keywords: Mean Force Integration, Convergence, FES, Umbrella Sampling
PLUMED version: 2.9
Contributor: Matteo Salvalaglio
Submitted on: 23 May 2024
Publication: A. Bjola, M. Salvalaglio, Estimating Free-Energy Surfaces and Their Convergence from Multiple, Independent Static and History-Dependent Biased Molecular-Dynamics Simulations with Mean Force Integration. Journal of Chemical Theory and Computation. 20, 5418–5427 (2024)
PLUMED input files
| File | Compatible with |
|---|---|
| plumed_1D.dat |   |
| plumed_2D.dat | |
| plumed_2D_with_US.dat | |
| plumed_Argon_backward.dat |   |
| plumed_Argon_forward.dat | |
| plumed_alanine_dp.dat | |
Last tested: 23 Apr 2025, 10:12:38
Project description and instructions
Input files to replicate the examples included in Estimating Free Energy Surfaces and their Convergence from multiple, independent static and history-dependent biased molecular-dynamics simulations with Mean Force Integration by Bjola and Salvalaglio. Additional information on methods and scripts is available here, the source code here. The plumed-NEST egg related to the example featured in Fig.5 is here.
Submission history
[v1] 23 May 2024: original submission
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