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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Received on Tue Oct 18 2016 - 04:00:03 PDT
