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 2024, 20:55:11
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.
Submission history
[v1] 07 Dec 2021: original submission
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