Project ID: plumID:21.029
Name: Making high-dimensional molecular distribution functions tractable through Belief Propagation on Factor Graphs
Archive: https://github.com/tiwarylab/Belief-Propagation/raw/main/nest/Archive.zip
Category: bio
Keywords: metadynamics, small peptide, machine learning
PLUMED version: 2.4
Contributor: Pratyush Tiwary
Submitted on: 06 Jul 2021
Last revised: 09 Dec 2021
Publication: Z. Smith, P. Tiwary, Making High-Dimensional Molecular Distribution Functions Tractable through Belief Propagation on Factor Graphs. The Journal of Physical Chemistry B. 125, 11150–11158 (2021)
PLUMED input files
| File | Compatible with |
|---|---|
| aib9/plumed.dat |   |
| ala3/FG/plumed.dat | |
| ala3/parallel/plumed.dat | |
| ala3/unbiased/plumed.dat | |
Last tested: 22 Apr 2025, 10:11:08
Project description and instructions
Use tpr files to run GROMACS (version 2016.5p2.4.2) patched with PLUMED 2.4.2 using plumed.dat.
Click here to open manual pages for actions used in this project.
Submission history
[v1] 06 Jul 2021: original submission
[v2] 09 Dec 2021: updated doi
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