Project ID: plumID:22.011
Name: Accelerating all-atom simulations and gaining mechanistic understanding of biophysical systems through State Predictive Information Bottleneck
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 tested on v2.9 tested on master
Aib9_structural_round_1.dat tested on v2.9 tested on master
Aib9_structural_round_2.dat tested on v2.9 tested on master
Aib9_temporal.dat tested on v2.9 tested on master

Last tested: 26 Feb 2024, 07:19:46

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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