Published on 08 May 2021

Global free-energy landscapes as a smoothly joined collection of local maps

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Giberti, Federico;Tribello, Gareth;Ceriotti, Michele

Description

This repository contains the scripts that were used to run the calculations that present a new biasing technique, the Adaptive Topography of Landscape for Accelerated Sampling (ATLAS). The techinque is implemented in plumed-2.0 and the input file are included in the repository, as well as a few scripts to postprocess the calculations and reproduce the plots presented in the paper

Citations (1)

Mentions (0)

Metrics

Dataset Index

0.6

FAIR Score

13%

Citations

1

Mentions

0

Metrics Over Time

Publication Details

DOI

Publisher

Materials Cloud

Assigned Domain

Subfield

Statistics and Probability

Field

Mathematics

Domain

Physical Sciences

Confidence Score

46%

Source

Scholar Data Model

Keywords

enhanced samplingmolecular dynamicsmachine learningSNSFEPFLERC

Normalization Factors

FT

15.38

CTw

1.00

MTw

1.00