Preface

The main purpose of the APBS Roll is to install and configure the APBS package on x86 or x86_64 based Rocks clusters.

APBS (Adaptive Poisson-Boltzmann Solver) is a software package for the numerical solution of the Poisson-Boltzmann equation (PBE), one of the most popular continuum models for describing electrostatic interactions between molecular solutes in salty, aqueous media. APBS was designed to efficiently evaluate electrostatic properties for a wide range of length scales to enable the investigation of molecules with tens to millions of atoms.

The APBS Roll can be downloaded from the APBS download site and the Roll documentation including installation and usage information is available on the NBCR web site.

The APBS Roll version number reflects version of Rocks for which this Roll is packaged, e.g., roll apbs-4.2.1 will contain APBS for Rocks version 4.2.1.

The Roll is being developed by Robert Konecny <rok@ucsd.edu> with help from Greg Bruno, Nadya Williams, Todd Dolinsky and Nathan Baker.