PowerBorn

Introduction

PowerBorn is a fast and accurate method for computing Born radii in the generalized Born model.

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

• Hardware supporting SSE instruction set

• Eigen 3 library http://eigen.tuxfamily.org

• Optional: SCons to build the examples http://www.scons.org/

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