Project ID: plumID:23.024
Name: Permutationally Invariant Networks for Enhanced Sampling (PINES)
Archive: https://github.com/Ferg-Lab/pines/archive/refs/heads/main.zip
Category: methods
Keywords: collective variables, enhanced sampling, data-driven, deep learning, permutational invariance, solvent
PLUMED version: 2.8
Contributor: Nicholas Herringer
Submitted on: 27 Jun 2023
Publication: N. S. M. Herringer, S. Dasetty, D. Gandhi, J. Lee, A. L. Ferguson, Permutationally Invariant Networks for Enhanced Sampling (PINES): Discovery of Multimolecular and Solvent-Inclusive Collective Variables. Journal of Chemical Theory and Computation. 20, 178–198 (2023)
PLUMED input files
| File | Compatible with |
|---|---|
| examples/driverTests/plumed_Ar13.dat |    |
| examples/driverTests/plumed_C45.dat | |
| examples/driverTests/plumed_NaCl.dat | |
Last tested: 22 Apr 2024, 20:42:43
Project description and instructions
PINES has only been tested with GROMACS to date. Add the plumed flag to the GROMACS mdrun command to run.(gmx mdrun -plumed plumed.dat).
Submission history
[v1] 27 Jun 2023: original submission
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