README for solv APBS examples


The example input files in this directory calculate the solvation energies of methanol and methoxide.

The source for this example is UHBD.

Input FileDescriptionAPBS VersionResults (kJ/mol)UHBD (kJ/mol)
MethanolMethoxideDifferenceMethanolMethoxideDifference
apbs-mol.in Focusing to 0.25 A, srfm mol 0.4.0-36.2486-390.4119-354.1632 -35.595 -390.023 -354.424
apbs-smol.in Focusing to 0.25 A, srfm smol 0.4.01-37.5760-391.2387-353.6627 -35.595 -390.023 -354.424
0.3.2-36.2486-390.4119-354.1632
0.3.1-36.2486-390.4119-354.1632
0.3.0-36.2486-390.4119-354.1632
0.2.6-36.2486-390.4119-354.1632
0.2.5-36.2486-390.4119-354.1632
0.2.4-36.2486-390.4119-354.1632
0.2.3-36.2223-391.7995-355.5771
0.2.2-36.2223-391.7995-355.5771
0.2.1-36.222-391.800-355.577
0.2.0-36.222-391.800-355.577
0.1.8-36.222-391.800-355.577

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.