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Filtering by: Creator McCabe, Clare Keyword molecular dynamics

Data For: Achieving Reproducibility and Replicability of Molecular Dynamics and Monte Carlo Simulations Using the Molecular Simulation Design Framework (MoSDeF)

Creator:

Craven, Nicholas C, Singh, Ramanish, Quach, Co D, Gilmer, Justin B, Crawford, Brad, Marin-Rimoldi, Eliseo, Smith, Ryan, DeFever, Ryan, Dyukov, Maxim, Fothergill, Jenny, Jones, Chris, Moore, Timothy, Butler, Brandon L, Anderson, Joshua A, Iacovella, Christopher, Jankowski, Eric, Maginn, Eric, Potoff, Jeffrey, Glotzer, Sharon C, McCabe, Clare, Cummings, Peter T, and Siepmann, Ilja J

Description:

Data are collected in 5 separate workspace, one for the main density data calculations across the space and 4 for the subproject simulations that were performed to validate and dive deeper into specific engine implementations. In order to copy the simulation trajectory and calculated averages used to generate figures, these workspace folders must be downloaded and pointed to the correct place in the GitHub Project Structure, which can be found at https://github.com/mosdef-hub/reproducibility_study and Each compressed file contains the data for a single workspace.

Keyword:

molecular dynamics, monte carlo, reproducibility, and replicability

Citation to related publication:

https://doi.org/10.1021/acs.jced.5c00010

Discipline:

Science