README for ionize APBS examples

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

Input File Description APBS Version Results (kJ/mol) UHBD (kJ/mol)
Acetic Acid Acetate Proton Ionization Energy Acetic Acid Acetate Proton Ionization Energy
apbs-mol.in 3-level focusing to 0.094 A, srfm mol 1.4.1-binary -22.6788 -199.7463 -297.4598 -474.5273 -22.22 -198.04 -295.79 -471.61
1.4 -22.6788 -199.7463 -297.4598 -474.5273
1.3 -22.6788 -199.7463 -297.4598 -474.5273
1.2.1 -22.6788 -199.7463 -297.4598 -474.5273
1.21 -22.6788 -199.7463 -297.4598 -474.5273
1.1.0 -22.6787 -199.7462 -297.4599 -474.5273
1.0.0 -22.6787 -199.7462 -297.4599 -474.5273
0.5.1 -22.6787 -199.7462 -297.4599 -474.5273
0.5.0 -22.6787 -199.7462 -297.4599 -474.5273
0.4.0-22.6787-199.7462-297.4599-474.5273
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 1.4.1-binary -22.3305 -198.4883 -295.9669 -472.1247 -22.22 -198.04 -295.79 -471.61
1.4 -22.3305 -198.4883 -295.9669 -472.1247
1.3 -22.3305 -198.4883 -295.9669 -472.1247
1.2.1 -22.3305 -198.4883 -295.9669 -472.1247
1.21 -22.3305 -198.4883 -295.9669 -472.1247
1.1.0 -22.3304 -198.4881 -295.9670 -472.1247
1.0.0 -22.3304 -198.4881 -295.9670 -472.1247
0.5.1 -22.3304 -198.4881 -295.9670 -472.1247
0.5.0 -22.3304 -198.4881 -295.9670 -472.1247
0.4.0-22.3304-198.4881-295.9670-472.1247

1 APBS 1.2 has switched the multigrid smoothing algorithm from standard Gauss-Seidel to Gauss-Seidel red/black in order to facilitate parallelization. This switch has caused small differences in individual calculation energies which, when combined to the final answer, create larger errors (up to 0.04%). These errors can be reduced by resetting the APBS error tolerance to 1e-9 or smaller values. For a more detailed explanation, please see here.

Please see the ChangeLog or the APBS documentation for more information.