A Novel Surface Area Algorithm for GPUs added to OpenMM

After a year-long effort, we finally developed an efficient implementation of the Gaussian-based volume and surface area model for GPUs. The work, performed in collaboration with Peter Eastman Vijay Pande at Stanford University, is described in a recent publication to appear in the Journal of Computational Chemistry: Baofeng Zhang, Denise Kilburg, Peter Eastman, Vijay S. Pande, Emilio Gallicchio. Efficient Gaussian Density Formulation of Volume and Surface Areas of Macromolecules on Graphical Processing Units. J. Comp. Chem. (2017). pdf of submitted manuscript