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Molecular Simulation Design Framework (MoSDeF)

Avatar for Co Quach Co Quach
July 08, 2020
Research
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53

Molecular Simulation Design Framework (MoSDeF)

An brief introduction about the MoSDeF project for Scipy2020 Lightning Talk

Avatar for Co Quach

Co Quach

July 08, 2020
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Transcript

  1. None

  2. What is MoSDeF? Function Library Constructing chemical systems mBuild Atomtyping

    and Parameterizing Foyer Storing typed structure and writing out to desired file format GMSO

  3. mBuild Molecule Residue Residue Particle Particle Particle Particle

  4. None

  5. mBuild

  6. Foyer Carbon tetrafluoride (CF4) Methane (CH4)

  7. GMSO

  8. For more information https:/ /mosdef.org/ Checkout our poster (binder notebook)!

    24. MoSDeF: Molecular Simulation Design Framework, Open-source Software toward Reproducible Computational Simulation