Project ID: plumID:23.039
Name: Thermodynamically inspired machine-learned reaction coordinates for hydrophobic ligand dissociation
Archive: https://github.com/tiwarylab/hydrophobic-ligand-dissociation/raw/main/plumed.zip
Category: chemistry
Keywords: metadynamics, ligand dissociation
PLUMED version: 2.8
Contributor: Eric Beyerle
Submitted on: 06 Oct 2023
Publication: E. R. Beyerle, P. Tiwary, Thermodynamically Optimized Machine-Learned Reaction Coordinates for Hydrophobic Ligand Dissociation. The Journal of Physical Chemistry B. 128, 755–767 (2024)

PLUMED input files

File Compatible with
fullerene/plumed.dat tested on v2.9 tested on master
methane/plumed.dat tested on v2.9 tested on master

Last tested: 28 Feb 2024, 06:46:52

Project description and instructions
WTMetaD simulations run using using GROMACS 2021.4 patched with PLUMED 2.8.0. To run the simulations, just use the run.sh file in the GitHub repository (in the methane and fullerene directories; the sh file is not located in the zipped folder).

Submission history
[v1] 06 Oct 2023: original submission

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plumeDnest:23.039