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Title: Molecular simulation data for "Data-guided Multi-Map variables for ensemble refinement of molecular movies"

Abstract

These trajectories, scripts, and analysis performed on Summit underly the work published as "Data-guided Multi-Map variables for ensemble refinement of molecular movies". The trajectories include equilibrium and non-equilibrium sampling of ADK, CODH, and FLPP3, the scripts used to build the systems, and the scripts used to analyze the output. The directory structure is explained further in an internal README file.

Authors:
; ; ; ; ; ;
Publication Date:
DOE Contract Number:  
DE-AC05-00OR22725
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
Sponsoring Org.:
USDOE Office of Science (SC)
Subject:
59 BASIC BIOLOGICAL SCIENCES
Keywords:
Multi-Map; Replica-exchange umbrella sampling; steered molecular dynamics
OSTI Identifier:
1674982
DOI:
https://doi.org/10.13139/OLCF/1674982

Citation Formats

Vermaas, Josh, Sarkar, Daipayan, Streitwieser, Ellen, Fiorin, Giacomo, Skeel, Robert, Singharoy, Abhishek, and Vant, John Wyatt. Molecular simulation data for "Data-guided Multi-Map variables for ensemble refinement of molecular movies". United States: N. p., 2020. Web. doi:10.13139/OLCF/1674982.
Vermaas, Josh, Sarkar, Daipayan, Streitwieser, Ellen, Fiorin, Giacomo, Skeel, Robert, Singharoy, Abhishek, & Vant, John Wyatt. Molecular simulation data for "Data-guided Multi-Map variables for ensemble refinement of molecular movies". United States. doi:https://doi.org/10.13139/OLCF/1674982
Vermaas, Josh, Sarkar, Daipayan, Streitwieser, Ellen, Fiorin, Giacomo, Skeel, Robert, Singharoy, Abhishek, and Vant, John Wyatt. 2020. "Molecular simulation data for "Data-guided Multi-Map variables for ensemble refinement of molecular movies"". United States. doi:https://doi.org/10.13139/OLCF/1674982. https://www.osti.gov/servlets/purl/1674982. Pub date:Thu Dec 31 00:00:00 EST 2020
@article{osti_1674982,
title = {Molecular simulation data for "Data-guided Multi-Map variables for ensemble refinement of molecular movies"},
author = {Vermaas, Josh and Sarkar, Daipayan and Streitwieser, Ellen and Fiorin, Giacomo and Skeel, Robert and Singharoy, Abhishek and Vant, John Wyatt},
abstractNote = {These trajectories, scripts, and analysis performed on Summit underly the work published as "Data-guided Multi-Map variables for ensemble refinement of molecular movies". The trajectories include equilibrium and non-equilibrium sampling of ADK, CODH, and FLPP3, the scripts used to build the systems, and the scripts used to analyze the output. The directory structure is explained further in an internal README file.},
doi = {10.13139/OLCF/1674982},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {12}
}