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URL: https://github.com/nbcrrolls/workflows/tree/master/Production/AmberGPUMDSimulation
Proper Citation: Molecular Dynamics Workflow (BioKepler) (RRID:SCR_014389)
Description: A workflow for running molecular dynamics simulations. It can be used for all-atom molecular dynamic simulations, which involve five steps of minimization, one step of heating, three steps of equilibration, and one or more instances of production. The input is a set of directories that include the MD simulation input scripts, system topology and coordinate files. Output files are list of plots, simulation trajectories, intermediate files, restart files, and the like.
Synonyms: Molecular Dynamics Workflow, AmberGPUMDSimulation, Molecular Dynamics Workflow Software, Amber GPUMD Simulation
Resource Type: workflow software, software resource, data processing software, software application
Keywords: workflow, MD, molecular dynamics, simulation, software, bio.tools
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