Project ID: plumID:22.011
Name: Accelerating all-atom simulations and gaining mechanistic understanding of biophysical systems through State Predictive Information Bottleneck
Archive: https://github.com/tiwarylab/SPIB-biophysical-applications/raw/8125431bf0cf7cb2fb63f084ace617bed75fc54d/plumed%20inputs/plumed_nest.zip
Category: methods
Keywords: metadynamics, membrane permeation, protein folding
PLUMED version: 2.6.2
Contributor: Shams Mehdi
Submitted on: 11 Mar 2022
Publication: S. Mehdi, D. Wang, S. Pant, P. Tiwary, Accelerating All-Atom Simulations and Gaining Mechanistic Understanding of Biophysical Systems through State Predictive Information Bottleneck. Journal of Chemical Theory and Computation. 18, 3231–3238 (2022)
PLUMED input files
| File | Compatible with |
|---|---|
| BA-DMPC.dat |   |
| Aib9_structural_round_1.dat | |
| Aib9_structural_round_2.dat | |
| Aib9_temporal.dat | |
Last tested: 16 Jan 2025, 20:26:11
Project description and instructions
The input files can be used to perform well-tempered metadynamics using GROMACS 2020.2.
Submission history
[v1] 11 Mar 2022: original submission
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