> I believe (but I'm not sure here) that tleap will actually do some basic
> structure refinement and relaxation with its own rudimentary force field
> derived via bond orders.
If so, it has been added since I released the original version - which
I strongly doubt.
However there is such a facility that can be run by graphically in
xleap. It lacks vdw, so is only good for human-supervised cleanup
minimizing selected atoms, but for that it's not bad.
Minimization and adding H's (a function in xleap not related to adding
atoms missing from a template) are the only places I remember leap's
idea of bond order playing a part.
Bill
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Received on Wed Aug 03 2011 - 15:00:02 PDT
