Re: [AMBER] MMPBSA error

From: Ray Luo <rluo.uci.edu>
Date: Mon, 6 Feb 2017 10:31:26 -0800

Dear KK,

Please share with us your input and log files so we have a better
understanding of your problem.

Also which version of AmberTools/Amber are you using?

All the best,
Ray

--
Ray Luo, Ph.D.
Professor of Structural Biology/Biochemistry/Biophysics,
Chemical Physics, Biomedical Engineering, and Chemical Engineering
Department of Molecular Biology and Biochemistry
University of California, Irvine, CA 92697-3900
On Mon, Feb 6, 2017 at 9:08 AM, konda003 . <konda003.gmail.com> wrote:
> Hi,
>
> I am trying to calculate the binding energy for the single-walled carbon
> nanotube and drug complex using MMPBSA.
>
> When i try run it with default parameters, It shows "mmpbsa_py_energy
> found!"
>
> Then i add "use_sander=1". It is working, but the results seems wrong. It
> shows high dihedral energy for the complex.
>
> Best Regards,
> KK
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Received on Mon Feb 06 2017 - 11:00:02 PST