Project ID: plumID:21.004
Name: Machine Learning and Enhanced Sampling Simulations for Computing the Potential of Mean Force and Standard Binding Free Energy
Keywords: machine learning, well-tempered metadynamics, path collective variable, potential of mean force, standard binding free energy calculations, host-guest, protein-ligand unbinding
PLUMED version: 2.5
Contributor: Dorothea Gobbo
Submitted on: 14 Jan 2021
PLUMED input files
Last tested: 08 Feb 2021, 12:15:24
Project description and instructions
For all systems, gro and top are provided. In the folders HST-GST/CB8-G6 and GSK/3, the plumed_path.dat files are provided in order to run Well-Tempered MetaD with PCVs along the dissociation paths that have been optimized in terms of spacing between consecutive frames. The input files were used with GROMACS 2016.5 and PLUMED 2.5.
[v1] 14 Jan 2021: original submission
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