Molecular simulation data for 'Data-guided Multi-Map variables for ensemble refinement of molecular movies'
10.13139/OLCF/1674982These 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.
Published: 2020-12-31 11:09:05 Download DatasetDataset Properties
Field | Value |
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Authors |
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Project Identifier | BIP115 |
Dataset Type | AS Animations/Simulations |
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Software Needed | VMD was used for visualization, python and libraries were used for analysis and plotting. |
Originating Organizations | Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States) |
Sponsoring Organizations | Office of Science (SC) |
DOE Contract | DE-AC05-00OR22725 |
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Acknowledgements
Papers using this dataset are requested to include the following text in their acknowledgements:
*Support for 10.13139/OLCF/1674982 is provided by the U.S. Department of Energy, project BIP115 under Contract DE-AC05-00OR22725. This research used resources of the Oak Ridge Leadership Computing Facility, which is a DOE Office of Science User Facility.