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Acellera / htmd

HTMD: Programming Environment for Molecular Discovery
https://software.acellera.com/docs/latest/htmd/index.html
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3D FES profile #1065

Closed vas2201 closed 3 months ago

vas2201 commented 1 year ago

I am currently employing the following script to generate a Free Energy Surface (FES) profile, utilizing TICA-1 and TICA-2 as dimensions. Could I potentially integrate a third dimension into this script, using free energy (kcal/mole) as this additional dimension? This would enable the creation of a 3-dimensional FES profile.

model.plotFES(0, 1, temperature=360, states=True)

Thank you.

stefdoerr commented 1 year ago

Not with the existing function. You would have to implement it yourself