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
Publication: unpublished
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: 12 May 2021, 09:50:56
Project description and instructions
Some simple examples of different OPES target distributions, using alanine dipeptide in vacuum. These simulations where used to present the OPES method (see here). The software used is GROMACS 2018 and PLUMED 2.8.
Submission history
[v1] 19 Jan 2021: original submission
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