Project ID: plumID:19.040
Name: Optimal Metric for Path Collective Variables
Archive: https://github.com/maxbonomi/plumed-nest-data/raw/master/projects-2019/comet.zip
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 |   |
| comet/metad_3d/plumed.dat | |
| comet/metad_3d/plumed_full.dat | |
| comet/sgoop/plumed.dat | |
Last tested: 17 Apr 2024, 07:30:01
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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