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: 16 Jan 2025, 20:34:46
Project description and instructions
Use tpr files to run GROMACS (version 2016.5p2.4.2) patched with PLUMED 2.4.2 using plumed.dat.
Submission history
[v1] 06 Jul 2021: original submission
[v2] 09 Dec 2021: updated doi
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