Hello,
Maybe someone can explain to me how the SetTorsion method [1] of the OBMol
class works? The documentation is "Set the torsion defined by these atoms,
rotating bonded neighbors." It is the latter part about rotating bonded
neighbors I am particularly interested in. My question arises because I have
noticed that if I use the SetTorsion method to change several torsion angles
between bonded atoms in a molecule and then check the torsion angles using
GetTorsion [2] then they are not identical to the values I wanted to assign
(I am aware that GetTorsion returns a value in degrees while SetTorsion
takes a value in radians). Further, it seems to matter in what order I
change the angles. So it seems like changing a specific torsion angle can
lead to other torsion angles changing. Can that be avoided?
[1]
http://openbabel.org/api/2.3/classOpenBabel_1_1OBMol.shtml#a501e76993e9deb8ec8ab24c464d4ed3c
[2]
http://openbabel.org/api/2.3/classOpenBabel_1_1OBMol.shtml#adfd902d8de9eeb32ea476fe916a329fd
Thanks,
Martin.
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