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mosdef-hub / mosdef-workflows

Sample molecular simulation workflows using a MoSDeF and community tools
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Ethane example using charmm-gui, mbuild, gmx, mdtraj #6

Closed ahy3nz closed 5 years ago

ahy3nz commented 5 years ago

5

ahy3nz commented 5 years ago

I might have gone a little trigger-happy with jupyter nbconvert but otherwise I think this is done. The goal is to show how users can pre-parametrize molecules with charmm-gui and still use mbuild

rmatsum836 commented 5 years ago

I think this example is ready to go as well.

uppittu11 commented 5 years ago

Also, did you get the reference data from a previous simulation? Can you stick the experimental density in there instead?

mattwthompson commented 5 years ago

Worked for me out of the box. I agree with the points Parashara brought up, but all I did was add a note if a user wanted to run for longer. I'm still not sure how to generally deal with simulation length in these workflow examples.