Project ID: plumID:26.008
Name: Ensemble Dynamics
Archive: https://github.com/Flofega/EnsembleDynamicsPaper/raw/main/plumednest.zip
Category: methods
Keywords: State Exploration, Protein Folding, Drug Binding, Phase Transition
PLUMED version: 2.10
Contributor: Florian M. Dietrich
Submitted on: 09 Jul 2026
Publication: F. M. Dietrich, M. Parrinello, A Principled Approach to Enhanced Sampling. doi: 10.26434/chemrxiv.15005686/v1 (2026)
PLUMED input files
| File | Compatible with |
|---|---|
| plumed_ala.dat |    |
| plumed_cal.dat | |
| plumed_chi.dat | |
| plumed_sod.dat | |
| plumed_trp.dat | |
Last tested: 14 Jul 2026, 14:03:10
Project description and instructions
The plumed files all require additional functionality which can be loaded by compiling the included .cpp files. All the plumed inputs expect a torchscript exported model trained with the protocols outlined in the publication and GitHub. The simulations for alanine dipeptide, calixarene, chignolin and trp-cage were performed with GROMACS 2024 patched with Plumed 2.10 and the Sodium simulation with LAMMPS 2025.7.22.3
Click here to open manual pages for actions used in this project.
Submission history
[v1] 09 Jul 2026: original submission
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