Project ID: plumID:21.007
Name: Sampling enhancement by metadynamics driven by machine learning and de novo protein modelling
Archive: https://archive.materialscloud.org/record/file?record_id=733&filename=rosetta_mtd.zip&file_id=13ee8090-64cb-43d3-a10e-77978b56ddf1
Category: bio
Keywords: metadynamics, machine learning, protein folding
PLUMED version: 2.4
Contributor: Vojtech Spiwok
Submitted on: 25 Jan 2021
Publication: unpublished
PLUMED input files
| File | Compatible with |
|---|---|
| METAD/plumed.dat |   |
| PT-METAD/plumed.dat | |
Last tested: 22 Apr 2025, 10:18:13
Project description and instructions
These files make it possible to rerun all simulations. The directory METAD contains input files for metadynamics (no folding events observed). The directory PT-METAD contains input files for parallel tempering metadynamics. All simulations were done using Gromacs 2016.4, Anncolvar 0.8, Plumed 2.4 and OpenMPI 4.0.0.
Click here to open manual pages for actions used in this project.
Submission history
[v1] 25 Jan 2021: original submission
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