Re: [AMBER] pbsa calcerror

From: Ray Luo <rluo.uci.edu>
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

--
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 <n.gandhiau.gmail.com> 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