Project ID: plumID:21.007
Name: Sampling enhancement by metadynamics driven by machine learning and de novo protein modelling
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Publication: unpublished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 tested on v2.9 tested on master
PT-METAD/plumed.dat tested on v2.9 tested on master

Last tested: 26 Feb 2024, 07:31:44

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.

Submission history
[v1] 25 Jan 2021: original submission

Click on the image below and get the code to add the badge to your website!