Re: [AMBER] PBSA: sasopt=0 incompatible with eneopt=4, frcopt=5

From: Ray Luo <rluo.uci.edu> Date: Tue, 18 Oct 2016 08:39:31 -0700

--
Ray Luo, Ph.D.
Professor
Biochemistry, Molecular Biophysics, Chemical Physics,
Chemical and Biomedical Engineering
University of California, Irvine, CA 92697-3900
On Tue, Oct 18, 2016 at 3:23 AM, Vlad Cojocaru
<vlad.cojocaru.mpi-muenster.mpg.de> wrote:
> Dear Ray, Dear Amber (PBSA) users,
>
> I noticed that whenever I try the option sasopt=0 (solvent excluded
> surface as molecular surfaces in PB calculations) in combination with
> eneopt=4 and frcopt=5 for non-linear PB I get a segmentation fault. When
> changing to eneopt=1 and frcopt=0, the calculation runs fine.
>
> I went back at the Wang et al paper 2012 where the sasopt=0 option is
> described but I could not find any particular hint on why this should be
> incompatible with eneopt=4 and frcopt=5 ... But sure, maybe (probably) I
> am missing something ....
>
> Is there any explanation for this behavior ?
>
> Thanks for answering
>
> Best wishes
> Vlad
>
> --
> Dr. Vlad Cojocaru
> Computational Structural Biology Laboratory
> Department of Cell and Developmental Biology
> Max Planck Institute for Molecular Biomedicine
> Röntgenstrasse 20, 48149 Münster, Germany
> Tel: +49-251-70365-324; Fax: +49-251-70365-399
> Email: vlad.cojocaru[at]mpi-muenster.mpg.de
> http://www.mpi-muenster.mpg.de/43241/cojocaru
>
>
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