Hi,
Trying to reproduce the ab initio energy for a bending I found that the
difference between the ab initio energy and the non bonded, can not be
adjusted with an harmonic potential.
This difference potencial is linear with a negative slope. I think that this
problem is due to the high increment of Van der Walls interaction as the
angle decreases.
In this model, two hydrogens get closer as the angle decreases.
If someone knows why this happens, please write me
Thank for all
Gustavo
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Received on Thu Aug 12 2004 - 20:53:00 PDT
