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
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PLUMED input files

File Compatible with
pmd_plumednest/plumed.0.dat tested on v2.6 tested on master with LOAD

Last tested: 15 Oct 2019, 20:05:45

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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