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)
Category: bio
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

File Compatible with
Alanine/OneOPES/0/plumed.dat tested on v2.9 tested on master
Alanine/OneOPES/1/plumed.dat tested on v2.9 tested on master
Alanine/OneOPES/2/plumed.dat tested on v2.9 tested on master
Alanine/OneOPES/3/plumed.dat tested on v2.9 tested on master
Alanine/OneOPES/4/plumed.dat tested on v2.9 tested on master
Alanine/OneOPES/5/plumed.dat tested on v2.9 tested on master
Alanine/OneOPES/6/plumed.dat tested on v2.9 tested on master
Alanine/OneOPES/7/plumed.dat tested on v2.9 tested on master
Alanine/OneOPES_MultiCV/0/plumed.dat tested on v2.9 tested on master
Alanine/OneOPES_MultiCV/1/plumed.dat tested on v2.9 tested on master
Alanine/OneOPES_MultiCV/2/plumed.dat tested on v2.9 tested on master
Alanine/OneOPES_MultiCV/3/plumed.dat tested on v2.9 tested on master
Alanine/OneOPES_MultiCV/4/plumed.dat tested on v2.9 tested on master
Alanine/OneOPES_MultiCV/5/plumed.dat tested on v2.9 tested on master
Alanine/OneOPES_MultiCV/6/plumed.dat tested on v2.9 tested on master
Alanine/OneOPES_MultiCV/7/plumed.dat tested on v2.9 tested on master
Alanine/PTWTEMetaD/0/plumed.dat tested on v2.9 tested on master
Alanine/PTWTEMetaD/1/plumed.dat tested on v2.9 tested on master
Alanine/PTWTEMetaD/2/plumed.dat tested on v2.9 tested on master
Alanine/PTWTEMetaD/3/plumed.dat tested on v2.9 tested on master

Last tested: 28 Feb 2024, 06:54:43

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.

Submission history
[v1] 08 Mar 2023: original submission

Badge
Click on the image below and get the code to add the badge to your website!
plumeDnest:23.011