INT Home | Legals | Sitemap | INT-ra Net | KIT

PowerBorn

PowerBornLogo

Introduction

PowerBorn is a fast and accurate method for computing Born radii in the generalized Born model. You can download it here: download PowerBorn.

 

Citation

If you are using PowerBorn for your scientific work, please cite:

Brieg, M. & Wenzel, W. PowerBorn: A Barnes–Hut Tree Implementation for Accurate and Efficient Born Radii Computation. J. Chem. Theory Comput. 9, 1489–1498 (2013).

 

Requirements

 

License

PowerBorn is distributed under the GNU Lesser General Public License. See the COPYING files in the source directory.

 

Known bugs & limitations 

  •  The implementation does not currently run on non SSE architectures due to a bug in Atoms_default.h 

  •  Born radii become inaccurate if there atoms fulfilling: radius + probe_radius > 10.0

     

Changelog

  •  Version 1.0.1

    • FAST integration factor was changed to 10.0, which was also used for the cited paper above due to a bug in the code.

     

     

Copyright 2013 Martin Brieg and Wolfgang Wenzel