DownloadA framework to support the high performance analysis and visualisation of molecular dynamics trajectories directly acquired in-situ while the simulation is running, or read from files. Vitamins relies on the FlowVR software and comes with binding with Gromacs.
Vitamins (Visual and In Situ Analytics for Molecular Interactive Simulation) is an open source framework for the analysis and visualisation of large molecular dynamics trajectories directly acquired in-situ while the simulation is running, or read from files. Vitamins currently supports Gromacs and MdAnalysis and runs on Linux and Mac OS X. Vitamins is meant to be a flexible and high performance framework that users can customize to support their preferred tools and own analytics scenarios. Vitamins has been used for large simulation running on several thousands cores.
Features
- Trajectory viewer
- In-situ data extraction and analysis from a Gromacs simulation running in parallel.
- Visualisation environment with 3D molecular system rendering and graph plotting
- Save to disk Gromacs data. Outperforms the native Gromacs approach (very significant for high frequency savings).
Project Samples
