Hi Abdul,
Indeed, we haven't tested ff15ipq for radiopt=1 for mmpbsa calculations. In
the meantime, please use radiopt=0 instead.
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 Tue, Jun 1, 2021 at 10:38 AM Abdul Basit <meetabasit.gmail.com> wrote:
> Dear users and developers
>
> I am performing MMPBSA calculations in Amber16, I got the following error
>
> *PB Bomb in pb_aaradi(): No radius assigned for atom 1 N NL*
>
> I have generated topology files using ff15ipq forcefield. Can anybody tell
> me the reason?
>
> Sincerely
>
> Abdul Basit
> Research Fellow
> School of Computational & Integrative Sciences
> Jawaharlal Nehru University, New Delhi-110067
> India
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Received on Tue Jun 01 2021 - 12:00:02 PDT