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Geomtry optimization w/ all rotatable bonds fixed [feature request] #50

@UnixJunkie

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@UnixJunkie

Hello,

Let's say I trust my starting conformer (e.g. from a docked ligand in a xtal structure).

Is it possible to do psi4 geometry optimization while having the rotatable bonds (i.e. some of the dihedral angles),
frozen to their initial value?

Regards,
F.

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