README for ionize APBS examples


The example input files in this directory calculate electrostatic contributions to the ionization energy of acetic acid.

Input FileDescriptionAPBS VersionResults (kJ/mol)UHBD (kJ/mol)
Acetic AcidAcetateProtonIonization EnergyAcetic AcidAcetateProtonIonization Energy
apbs-mol.in 3-level focusing to 0.094 A, srfm mol 0.4.0-22.6787-199.7462-297.4599-474.5273 -22.22 -198.04 -295.79 -471.61
0.3.2-22.6787-199.7462-297.4599-474.5273
0.3.1-22.6787-199.7462-297.4599-474.5273
0.3.0-22.6787-199.7462-297.4599-474.5273
0.2.6-22.6787-199.7462-297.4599-474.5273
0.2.5-22.6787-199.7462-297.4599-474.5273
0.2.4-22.6787-199.7462-297.4599-474.5273
0.2.3-22.629-195.3135-290.8751-463.5617
0.2.2-22.628-195.3051-290.8591-463.5373
0.2.1-22.627-195.305-290.859-463.537
0.2.0-22.627-195.305-290.859-463.537
0.1.8-22.63-195.31-290.86-463.54
apbs-smol.in 3-level focusing to 0.094 A, srfm smol 0.4.0-22.3304-198.4881-295.9670-472.1247 -22.22 -198.04 -295.79 -471.61