Accurate boundary-integral formulations for the calculation of electrostatic forces with an implicit-solvent model

Codes for paper on different formulations for electrostatics forces calculation with a boundary element method. Collaboration between Ian Addison-Smith, Horacio V. Guzman and Christopher D. Cooper. Here you'll find:

• force_simulations.ipynb, force_plots.ipynb: Jupyter notebooks files to reproduce the results of the paper. These use the PBJ software: https://github.com/bem4solvation/pbj and pqrs folder for pqr files
• APBS_script.ipynb: Jupyter notebook examples for APBS 1.4.1 use for force calculations examples
• Apbs_simulation.in, Apbs_template.in and apbs_tools.py to run APBS within the jupyter notebook
• results, results_PBJ: Txt results for simulations
• figures: Figures obtained in the simulations (Not all were used)
• msh_sphere: plots on .msh format for phi, d_phi, P_normal and the force terms in the energy functional variation approach