Published on 08 May 2021
Global free-energy landscapes as a smoothly joined collection of local maps
View DatasetGiberti, 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)
- https://doi.org/10.1021/acs.jctc.0c01177DataCite MDC
Cited on 18 May 2021
Weight: 1.00
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Publication Details
Subfield
Statistics and Probability
Field
Mathematics
Domain
Physical Sciences
Confidence Score
46%
Source
Scholar Data Model
Keywords
enhanced samplingmolecular dynamicsmachine learningSNSFEPFLERC