Project ID: plumID:19.033
Name: PMD (path-metadynamics)
Category: methods
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

File Compatible with
pmd_plumednest/plumed.0.dat tested on v2.8 tested on master with LOAD

Last tested: 30 Nov 2021, 15:57:46

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.

Submission history
[v1] 07 May 2019: original submission
[v2] 17 Jun 2019: new archive

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