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* Added support and examples for PYGBE * Changed absolute path * Try to please flake8 * Fixed tests, Python parser for pygbe, and added documentation * Reduce generated artifacts * noci Attempt to fix Appveyor * noci Attempt 2 to fix Appveyor * noci Updating CMake files to version 3 * noci Update CMake in externals * updating submodule to latest * noci update appveyor * Figure out testing for protein-rna * Skipping protein-rna testing * Hardcode CMake install directory for include files * Turn on verbose CMake output * noci Turn on verbose CMake output * noci Fix program files path * noci Fix cmake path * noci chore Adding script to test examples * noci chore Update build scripts Co-authored-by: Darren Curtis <intendo23@gmail.com>
README for PBAM APBS examples
The example input files in this directory uses an analytical solution to the linear Poisson-Boltzmann equation. The main parameters of the model are the solute/solvent dielectric coefficients, system temperature and salt concentration.
More information can be found here in Cite! and Lotan and Head-Gordon.
| toy_energyforce.in | APBS Version | Result Energy Mol 1 | Expected Energy Mol 1 | Result Force Mol 1 | Expected Force Mol 1 |
|---|---|---|---|---|---|
| --- | 1.5 | -4.965018552290E+01 | -4.965019E+01 | (-7.018534E-16, -1.074613E+01, -5.196457E-16) | (-7.018534E-16, -1.074613E+01, -5.196457E-16) |
| toy_energyforce.in | APBS Version | Result Energy Mol 2 | Expected Energy Mol 2 | Result Force Mol 2 | Expected Force Mol 2 |
|---|---|---|---|---|---|
| --- | 1.5 | -4.965018552290E+01 | -4.965019E+01 | (7.018535E-16, 1.074613E+01, 5.137566E-16) | (7.018535E-16, 1.074613E+01, 5.137566E-16) |