Project ID: plumID:23.011
Name: OneOPES, a combined enhanced sampling method to rule them all
Archive: https://github.com/valeriorizzi/OneOPES/archive/main.zip (browse)
Keywords: OPES, Replica Exchange, Multithermal, Ligand Binding, Protein Folding
PLUMED version: 2.9
Contributor: Valerio Rizzi
Submitted on: 08 Mar 2023
Publication: DOI not found
PLUMED input files
Last tested: 28 Mar 2023, 07:02:54
Project description and instructions
This egg contains the input files for replicating the results contained in the OneOPES paper. OneOPES is a method that combines the power of CV-based enhanced sampling and replica exchange by combining different version of OPES, namely OPES, OPES Explore and OPES Multithermal. We applied OneOPES to Alanine Dipeptide, Trypsin-Benzamidine and Chignolin. The simulations were run in combination with Gromacs 2022.5.
[v1] 08 Mar 2023: original submission
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