Grid convergence of PyGBe with protein G B1 D4

This file bundle contains data, running script and final plot of grid-convergence study for protein G B1 D4' near a charged surface. The running script invokes the bioelectrostatics solver (PyGBe) with the given input data, computes the extrapolated value of solvation plus surface energy (with Richardson extrapolation), and plots the final result of convergence. This result is part of an upcoming paper. Publication information will be updated at the time of publication with the final citation. The pre-print is: —<strong>"Probing protein orientation near charged surfaces with an implicit-solvent model and the PyGBe code,"</strong> Christopher D. Cooper, Lorena A. Barba; arXiv: 1503.08150 (submitted). 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: <em>—"Validation of the PyGBe code for Poisson-Boltzmann equation with boundary element methods,"</em> Christopher Cooper, Lorena A. Barba. figshare.<br>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. <em>Comput. Phys. Comm.</em>,<strong> 185</strong>(3):720–729 (March 2014). 10.1016/j.cpc.2013.10.028 // Preprint arXiv:1309.4018 <strong>Acknowledgement:</strong><br>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.