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mosdef-hub / mosdef-workflows

Sample molecular simulation workflows using a MoSDeF and community tools
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Simple CG example #9

Closed mattwthompson closed 4 years ago

mattwthompson commented 5 years ago

I'm thinking like an alkane based off of a 3:1 beads

@ahy3nz ?

ahy3nz commented 5 years ago

It's hard to design a helpful workflow because everyone does coarse-graining differently and has their own libraries to do so. I don't know anyone who actually uses the mbuild coarse graining functionality. I made #7 custom element issue because it assumes you've already done your own mapping (in whatever way you desire), but how to use the rest of the mosdef pipeline to parametrize a system