Smirnoff jupyternotebook - Githubissues

mosdef-hub / mosdef-workflows

Sample molecular simulation workflows using a MoSDeF and community tools

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Smirnoff jupyternotebook #11

Closed ahy3nz closed 5 years ago

ahy3nz commented 5 years ago

Uses mbuild to make an alkane and generate smiles
Uses foyer to make an opemm topology from mbuild compound
Uses foyer to apply opls and build an openmm system
Uses openforcefield to apply smirnoff and build an openmm system
Runs a simulation with openmm
Loads trajectory with mdtraj, visualizes with nglview

ctk3b commented 5 years ago

Slick!

mattwthompson commented 5 years ago

Works out of the box for me, nice!