Project ID: plumID:19.006
Name: Flying Gaussian proof
Archive: https://archive.materialscloud.org/record/file?file_id=57c4b820-9405-4ea7-8024-6fc1017ee463&record_id=113&filename=flyinggaussian2.zip
Category: methods
Keywords: flying Gaussians, alanine dipeptide
PLUMED version: 2.5.0
Contributor: Vojtech Spiwok
Submitted on: 13 Apr 2019
Last revised: 21 Apr 2019
Publication: P. Kříž, Z. Šućur, V. Spiwok, Free-Energy Surface Prediction by Flying Gaussian Method: Multisystem Representation. The Journal of Physical Chemistry B. 121, 10479–10483 (2017)
PLUMED input files
| File | Compatible with |
|---|---|
| plumed.dat |   |
Last tested: 22 Apr 2024, 21:02:31
Project description and instructions
Simple simulation used to demonstrate that free energy surface can be calculated from flying Gaussians results using umbrella sampling reweighing, despite dynamics of the bias potential. Tested on OpenMPI4.0.0, Gromacs 2018.5 and Plumed2.5.0. Script provided.
Submission history
[v1] 13 Apr 2019: original submission
[v2] 21 Apr 2019: zip moved to materialscloud.org
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