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DOE OSTI · 1674982

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

Vermaas, Josh·Sarkar, Daipayan·Streitwieser, Ellen·Fiorin, Giacomo·Skeel, Robert·Singharoy, Abhishek·Vant, John Wyatt
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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.

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59 BASIC BIOLOGICAL SCIENCESMulti-MapReplica-exchange umbrella samplingsteered molecular dynamics

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Vermaas, Josh, Sarkar, Daipayan, Streitwieser, Ellen, Fiorin, Giacomo, Skeel, Robert, Singharoy, Abhishek, Vant, John Wyatt. 2020-12-31. Molecular simulation data for 'Data-guided Multi-Map variables for ensemble refinement of molecular movies'. https://doi.org/10.13139/olcf%2F1674982

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