> So, in a nutshell, I should find all rotatable bonds present in the molecule
> and then add "AddTorsionConstraint" from OBFFConstraints? But what I want to
> do is "relax" a structure at the rotatable bonds, doesn't
> "AddTorsionConstraint" require me to give it the torsion angle (fifth
> parameter) in advance? Or what is that parameter? And I imagine that the
> forcefield would set a penalty for this constraint being violated.
No, that's the opposite of what you want. You want to put all bond lengths and
angles into the constraints. It's probably worth putting in some sort of method
to OBForceField for this -- I've gotten some requests for scanning a set list
of torsions, rather than the full systematic or Monte Carlo techniques.
Cheers,
-Geoff
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