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Published 20 hours ago • verified publisher icon tbereau

Can we ask one bead per heavy atom? [question]

Open UnixJunkie opened this issue 11 months ago • 2 comments

Also, is the obtained "CG molecule" still flexible if the input molecule was?

UnixJunkie avatar Mar 12 '24 05:03 UnixJunkie

Or, "can we constrain the obtained CG model to have one bead per input molecule heavy atom"?

UnixJunkie avatar Mar 12 '24 05:03 UnixJunkie

Yes, you can, but you'll have to fiddle with the parameters of the model. See objective function in the JCTC paper for detail. I don't know which values you'll need though, so you'll need to look into it.

tbereau avatar Mar 12 '24 10:03 tbereau