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

DOI

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

Identifier
DOI https://doi.org/10.24435/materialscloud:py-h3
Related Identifier https://doi.org/10.1021/acs.jctc.0c01177
Related Identifier https://arxiv.org/abs/2011.07987
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:q1-0p
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:849
Provenance
Creator Giberti, Federico; Tribello, Gareth; Ceriotti, Michele
Publisher Materials Cloud
Contributor Giberti, Federico; Tribello, Gareth; Ceriotti, Michele
Publication Year 2021
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type info:eu-repo/semantics/other
Format application/zip; text/markdown
Discipline Materials Science and Engineering