Project ID: plumID:19.055
Name: Flying Gaussian method
Archive: https://archive.materialscloud.org/file/2019.0032/v1/flyinggaussian.zip
Category: methods
Keywords: flying Gaussians, alanine dipeptide, peptide bond, Met-enkephalin
PLUMED version: 2.5.0
Contributor: Vojtech Spiwok
Submitted on: 17 Jun 2019
Last revised: 18 Jun 2019
Publication: Z. Šućur, V. Spiwok, Sampling Enhancement and Free Energy Prediction by the Flying Gaussian Method, Journal of Chemical Theory and Computation 12, 4644–4650 (2016)

PLUMED input files

File Compatible with
AceProNH2/plumed.dat tested on v2.5 tested on master
AceProProNH2/plumed.dat tested on v2.5 tested on master
AceProProProNH2/plumed.dat tested on v2.5 tested on master
acealanmevacuum/plumed.dat tested on v2.5 tested on master
acealanmewater16/plumed.dat tested on v2.5 tested on master
acealanmewater32/plumed.dat tested on v2.5 tested on master
acealanmewater64/plumed.dat tested on v2.5 tested on master
acealanmewater8/plumed.dat tested on v2.5 tested on master
metenkephalin/plumed.dat tested on v2.5 tested on master

Last tested: 18 Aug 2019, 14:15:39

Project description and instructions
Input files (input structures, topology, Plumed input files) for simulations used to demonstrate functionality of Flying Gaussian algorithm (J. Chem. Theory Comput. 2016, 12, 4644-4650). The method simulates a molecular system in multiple replicas and enhances sampling by disfavoring states that are close to each other in different replicas. Input files for Flying Gaussian simulation of alanine dipeptide in vacuum and water, cis/trans isomerization of Ace-(Pro)n-NH2 and Met-enkephalin are provided.

Submission history
[v1] 17 Jun 2019: original submission
[v2] 18 Jun 2019: Switched to Materials Cloud

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