jensengroup/eef1-sb-phaistos — pull request #4 by andersx (2014-05-28 10:42:34+00:00)
Title: Updated dielectric constant, and added 450 test cases and script to automatically verify energies.

Updated dielectric constants to the value found in the CHARMM program.

Added test cases: 10 proteins, 400 AXYA peptides, 20 AXXXXXXXXXXA peptides.
Added script to compare energies from Phaistos to reference energies from CHARMM.