On Wed, Nov 02, 2011, Anglea A. wrote:
> I used LBFGS method for sander minimization. The initial energy of the
> complex is -5.78 and the final energy is -5.29 kcal.mol-1. why the final
> energy is higher than the initial energy?
We'd have to see the details. Minimizations are not guaranteed to be
monotonically decreasing. What caused the minimization to stop? Was it
because it had reached the requested maximum number of cycles? Also, having a
protein/ligand total energy be so close to zero is rather unusual. I think
we would have to see your inputs and outputs to be of much help.
...dac
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Received on Wed Nov 02 2011 - 05:00:03 PDT
