Project ID: plumID:19.040
Name: Optimal Metric for Path Collective Variables
Category: bio
Keywords: metadynamics, path collective variables, sgoop, alanine tripeptide, conformational changes, optimal path
PLUMED version: 2.3
Contributor: Francesco Luigi Gervasio
Submitted on: 07 May 2019
Publication: L. Hovan, F. Comitani, F. L. Gervasio, Defining an Optimal Metric for the Path Collective Variables. Journal of Chemical Theory and Computation. 15, 25–32 (2018)

PLUMED input files

File Compatible with
comet/metad_2d/plumed.dat tested on v2.9 tested on master
comet/metad_3d/plumed.dat tested on v2.9 tested on master
comet/metad_3d/plumed_full.dat tested on v2.9 tested on master
comet/sgoop/plumed.dat tested on v2.9 tested on master

Last tested: 18 Jun 2024, 14:30:46

Project description and instructions
Run the provided tpr files with Gromacs (5.0.6 used previously) and plumed.dat files. In one case, the plumed_full.dat was used for post-processing (driving on the entire trajectory).

Submission history
[v1] 07 May 2019: original submission

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