README for ion-protein APBS examples


The example input files in this directory calculate the energy of placing an ion near a macromolecule.

This example was contributed by Dave Sept.

Input FileDescriptionAPBS VersionResults (kJ/mol)UHBD (kJ/mol)
apbs-mol-pdiel2.in 0.53 A resolution, pdie 2, srfm mol 0.4.015.5916 23.58
apbs-smol-pdiel2.in 0.53 A resolution, pdie 2, srfm smol 0.4.023.55541 23.58
0.3.221.4763
0.3.119.8794
0.3.019.8794
0.2.619.8794
0.2.519.8794
0.2.419.8794
0.2.319.8652
0.2.221.4530
0.2.121.453
0.2.021.453
0.1.821.45
apbs-mol-pdiel12.in 0.53 A resolution, pdie 12, srfm mol 0.4.018.0272 23.58
apbs-smol-pdiel12.in 0.53 A resolution, pdie 12, srfm smol 0.4.019.28251 23.58
0.3.221.4763
0.3.118.9205
0.3.017.4207
0.2.617.4207
0.2.517.4207
0.2.417.4207
0.2.317.4049
0.2.218.8953
0.2.118.895
0.2.018.895
0.1.818.90

1 The discrepancy in values between versions 0.4.0 and 0.3.2 is most likely due to three factors:

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