Project ID: plumID:21.006
Name: OPES, On-the-fly Probability Enhanced Sampling Method
Archive: https://github.com/invemichele/OPES-ala2/archive/main.zip (browse)
Category: methods
Keywords: opes, alanine dipeptide, well-tempered, multithermal, multiumbrella
PLUMED version: 2.8
Contributor: Michele Invernizzi
Submitted on: 19 Jan 2021
Last revised: 20 Dec 2021
Publication: M. Invernizzi, OPES: On-the-fly Probability Enhanced Sampling method, Il Nuovo Cimento C 4, 112 (2021)
PLUMED input files
| File | Compatible with |
|---|---|
| ala2-multithermal/plumed.dat |   |
| ala2-multithermal_multiumbrella/plumed.dat | |
| ala2-multiumbrella-phi/plumed.dat | |
| ala2-well_tempered-phi/plumed.dat | |
Last tested: 19 Nov 2022, 10:50:15
Project description and instructions
Some simple examples of different OPES target distributions, using alanine dipeptide in vacuum. These simulations are intended to provide an overview of the OPES method (see also here). The software used is GROMACS 2018 and PLUMED 2.8.
Submission history
[v1] 19 Jan 2021: original submission
[v2] 20 Dec 2021: added doi
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