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Molecular simulation data for 'Data-guided Multi-Map variables for ensemble refinement of molecular movies'

  • Vermaas, Josh | Oak Ridge National Laboratory
  • Sarkar, Daipayan | Oak Ridge National Laboratory
  • Streitwieser, Ellen | Oak Ridge National Laboratory
  • Fiorin, Giacomo | Oak Ridge National Laboratory
  • Skeel, Robert | Oak Ridge National Laboratory
  • Singharoy, Abhishek | Oak Ridge National Laboratory
  • Vant, John Wyatt | Oak Ridge National Laboratory
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Overview

Description

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.

Funding resources

DOE contract number

DE-AC05-00OR22725

Originating research organization

Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring organization

Office of Science (SC)

Related resources

Details

DOI

10.13139/OLCF/1674982

Release date

December 31, 2020

Dataset

Dataset type

AS Animations/Simulations

Software

VMD was used for visualization, python and libraries were used for analysis and plotting.

Acknowledgements

Users should acknowledge the OLCF in all publications and presentations that speak to work performed on OLCF resources:

This research used resources of the Oak Ridge Leadership Computing Facility at the Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725.

Category

  • 59 BASIC BIOLOGICAL SCIENCES

Keywords

  • Multi-Map,
  • Replica-exchange umbrella sampling,
  • steered molecular dynamics