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Grid convergence of PyGBe with a spherical molecule near spherical surface

posted on 29.01.2016, 13:56 authored by Christopher D. Cooper, Lorena A. BarbaLorena A. Barba

Reproducibility package containing data, running script, plotting script and final plot of grid-convergence study for a spherical molecule near a charged surface.

The running script invokes the open-source bioelectrostatics solver PyGBe with the given input data, computes the solvation plus surface energy and the error with respect to the analytical solution, and plots the final result of convergence.

This result is part of the following publication:

"Poisson–Boltzmann model for protein-surface electrostatic interactions and grid-convergence study using the PyGBe code," Christopher D. Cooper and Lorena A. Barba, Comput. Phys. Comm. (2016) doi:10.1016/j.cpc.2015.12.019

PyGBe solves biomolecular electrostatics problems using an implicit-solvent model (Poisson-Boltzmann) and it uses GPU hardware for fast execution. It is written in Python, PyCUDA and CUDA.

More information about the PyGBe code in:

"Validation of the PyGBe code for Poisson-Boltzmann equation with boundary element methods." Christopher Cooper, Lorena A. Barba. figshare. http://dx.doi.org/10.6084/m9.figshare.154331

—"A biomolecular electrostatics solver using Python, GPUs and boundary elements that can handle solvent-filled cavities and Stern layers", Christopher D. Cooper, Jaydeep P. Bardhan, L. A. Barba. Comput. Phys. Comm., 185(3):720–729 (March 2014). 10.1016/j.cpc.2013.10.028 // Preprint arXiv:1309.4018


This research is made possible by support from the Office of Naval Research, Applied Computational Analysis Program, N00014-11-1-0356. LAB also acknowledges support from NSF CAREER award OCI-1149784.