Project ID: plumID:19.033
Name: PMD (path-metadynamics)
Keywords: path-CV, metadynamics, multiple-walker, polyproline
PLUMED version: 2.3
Contributor: Bernd Ensing
Submitted on: 07 May 2019
Last revised: 17 Jun 2019
Publication: A. Pérez de Alba Ortíz, A. Tiwari, R. C. Puthenkalathil, B. Ensing, Advances in enhanced sampling along adaptive paths of collective variables, The Journal of Chemical Physics 149, 072320 (2018)
PLUMED input files
Last tested: 18 Aug 2019, 14:16:51
Project description and instructions
This allows to run multiple-walker path-metadynamics on the right- to left-handed helix transition in tetrameric polyproline with a 3D CV-space. It can be easily adjusted to bigger systems with higher-dimensional CV-spaces. It requires PLUMED compiled with MPI and with the Path-CV code provided here. It also requires an MD engine that can run parallel replicas. We use GROMACS 5.1.4 compiled with MPI. Notice that in the PLUMED input files WALKERS_ID must be adjusted for the different walkers.
[v1] 07 May 2019: original submission
[v2] 17 Jun 2019: new archive
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