Project ID: plumID:21.049
Name: Multiple-path-metadynamics and PathMaps
Archive: https://github.com/apdealbao/multipmd/archive/refs/heads/main.zip
Category: methods
Keywords: path-CV, metadynamics, multiple-walker, multiple paths, pathmap
PLUMED version: 2.6
Contributor: Alberto Pérez-de-Alba-Ortíz
Submitted on: 07 Dec 2021
Publication: A. Pérez de Alba Ortíz, B. Ensing. Simultaneous sampling of multiple transition channels using adaptive paths of collective variables
PLUMED input files
Last tested: 22 Apr 2025, 10:11:45
Project description and instructions
This allows to run multiple-path-metadynamics for two C7eq-to-C7ax paths in alanine dipeptide and for six PP1-to-PP2 paths in tetrameric polyproline. It also allows to render a PathMap of the six PP1-to-PP2 paths in tetrameric polyproline and contains other examples of the usage of repellers and attractors together with multiple walkers. It requires PLUMED compiled with MPI and with the Path-CV code provided within. It also requires an MD engine that can run parallel replicas. We use GROMACS 2018.8 compiled with MPI. More info can be found here.
Click here to open manual pages for actions used in this project.
Submission history
[v1] 07 Dec 2021: original submission
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