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multi-physics and multi-scale simulation software for mass spectrometry

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PNNL-Comp-Mass-Spec/SimELIT

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SimELIT

SimELIT is a novel ion trajectory simulation platform, which stands for the Simulator of Eulerian and Lagrangian Ion Trajectories. This provides a web-based GUI application to control and edit the OpenFOAM applications.

Requirements

  • docker
  • docker-compose

How to Run

  1. build the docker images
make build

In Windows,

docker-compose build
  1. run the openfoam-gui app
make run

In Windows,

docker-compose up

note: 7-Zip is recommended for unzipping the dowloaded repository as the Windows provided utility for unzipping may fail due to large path lengths.

Contacts

Written by Joon-Yong Lee and Cameron Giberson for the Department of Energy (PNNL, Richland, WA)
Copyright 2021, Battelle Memorial Institute. All Rights Reserved.
E-mail: cameron.giberson@pnnl.gov or proteomics@pnnl.gov
Website: https://omics.pnl.gov/ or https://panomics.pnnl.gov/

License

SimELIT is licensed under the BSD 2-Clause License; License

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