PLUMED-NEST

Project ID: plumID:25.025
Name: Enhanced Sampling of Ligand Binding Coupled to RNA Conformational Dynamics
Archive: https://github.com/Revanth27-08/Theophylline-RNA-aptamer/archive/main.zip (browse)
Category: bio
Keywords: OPES, OPES Flooding , Metadynamics, RNA, Ligand binding, Free Energy, Kinetics, Funnel
PLUMED version: 2.11
Contributor: Revanth Elangovan and Dhiman Ray
Submitted on: 30 Aug 2025
Publication: unpublished

PLUMED input files

File	Compatible with
caffeine/opes_flooding/template/plumed.dat
caffeine/opes_mw/plumed.dat
caffeine/opes_mw/template/plumed.dat
caffeine/wt-metad/template/plumed.dat
tal1/opes_flooding/template/plumed.dat
tal1/opes_mw/plumed.dat
tal1/opes_mw/template/plumed.dat
tal1/wt-metad/template/plumed.dat
theophylline/opes_flooding/template/plumed.dat
theophylline/opes_mw/plumed.dat
theophylline/opes_mw/template/plumed.dat
theophylline/wt-metad/template/plumed.dat

Last tested: 30 Aug 2025, 19:19:28

Project description and instructions
All simulations were performed using the GROMACS 2024.3 patched with PLUMED 2.11.

Click here to open manual pages for actions used in this project.

Submission history
[v1] 30 Aug 2025: original submission

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