Project ID: plumID:22.006
Name: Peptide framework for screening the effects of amino acids on assembly
Archive: https://zenodo.org/record/6031047/files/inputs.zip
Category: bio
Keywords: metadynamics, peptides
PLUMED version: 2.5
Contributor: Andrew White
Submitted on: 08 Feb 2022
Last revised: 10 Feb 2022
Publication: S. Hamsici, A. D. White, H. Acar, Peptide framework for screening the effects of amino acids on assembly. Science Advances. 8 (2022)

PLUMED input files

File Compatible with
analysis/contacts.plumed tested on v2.8 tested on master
analysis/compute_weights.plumed tested on v2.8 tested on master
analysis/new_cvs.plumed tested on v2.8 tested on master
mixed-gpu/metad.dat tested on v2.8 tested on master

Last tested: 27 Sep 2022, 18:17:11

Project description and instructions
Running the simulations requires Gromacs 2020.3, Python, and the peptidesim package. Analysis requires Python and mdtraj 1.9.4.

Submission history
[v1] 08 Feb 2022: original submission
[v2] 10 Feb 2022: updated files

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plumeDnest:22.006