Thanks ! Maybe it would be good to add a note in the manual about this
and also about other not obvious incompatible combinations.
Best
Vlad
On 10/18/2016 05:39 PM, Ray Luo wrote:
> Vlad,
>
> Yes, only the surface generated with the analytical density function
> is supported with the new P3M approach, due to the force partition
> algorithm used.
>
> All the best,
> Ray
> --
> 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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> _______________________________________________
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--
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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Received on Tue Oct 18 2016 - 14:30:03 PDT
