[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]
[sdpd] Which side should rotate ?
One more bizarre question, after 20 downloads in 9 hours.
In Espoir 3.5, the choice is made, in case of a rotatable bond,
to rotate the side of the bond with the less atoms. Is it a good
idea ? I don't know, not enough time for testing. Alternative
could be to rotate both sides randomly. But, it is believe that
the larger side, of which a big part could be common for each
torsion angle, may have such a weight that its rotation or the
rotation of the whole molecule will have similar results. So
that the random events are equally distributed between
global rotation and rotation of a randomly selected torsion angle.
Other ideas ?
Armel