The extract_coords.mmpbsa input file is designed to simply make the
snapshots that binding_energy.mmpbsa uses to actually calculate the
energies. You will need to turn on (set equal to 1) MM, GB, PB, etc in order
to get the files you described below.
-Bill
On Wed, Oct 27, 2010 at 11:52 AM, bin wang <wang_p_z.yahoo.com.cn> wrote:
> Dear all,
> When I run extract_coords.mmpbsa for a protein-antibody complex, the log
> file
> didn't show any error message, but I didn't get snapshot_com.all.out,
> snapshot_lig.all.out, snapshot_rec.all.out, and snapshot_statistics.infile.
> Could anybody give me some suggestions?
>
> I got 200 snapshot file for the complex, ligand, and receptor, but no
> all.out
> files. The script worked for other molecules, I don't know why it didn't
> work
> this time.
>
> Thank you very much.
>
>
>
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>
--
Bill Miller III
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-6715
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Received on Wed Oct 27 2010 - 09:00:06 PDT
