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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.
The text was updated successfully, but these errors were encountered:
UnixJunkie
changed the title
Geomtry optimization w/ all rotatable bonds fixed
Geomtry optimization w/ all rotatable bonds fixed [feature request]
May 22, 2024
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.
The text was updated successfully, but these errors were encountered: