Re: [AMBER] pbsa calcerror

From: Ray Luo <>
Date: Thu, 17 Dec 2020 17:07:40 -0800

We need more info such as input and output files to show the actual
error message to be of any help.

All the best,
Ray Luo, Ph.D.
Professor of Structural Biology/Biochemistry/Biophysics,
Chemical and Materials Physics, Chemical and Biomolecular Engineering,
Biomedical Engineering, and Materials Science and Engineering
Department of Molecular Biology and Biochemistry
University of California, Irvine, CA 92697-3900
On Thu, Dec 17, 2020 at 1:32 PM Neha Gandhi <> wrote:
> Hi List,
> I tried to run gbsa and pbsa using ambertools18. Gbsa produces output
> without any issues with prmtop files. However, pbsa throws calc error with
> complex.prmtop files. I have changed the default parameter for radiopt to
> 0.
> How can I get this running?
> let me know if I should provide further information.
> Regards,
> Neha
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Received on Thu Dec 17 2020 - 17:30:03 PST
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