The UHBD calculations where performed using a van der Waals surface definition for the dielectric coefficient. This is simulated in the APBS input files by setting srad to 0.0.
Input File | Description | APBS Version | Results (kJ/mol) | UHBD (kJ/mol) |
---|---|---|---|---|
apbs-mol.in | 2-level focusing to 0.225 A, VdW surface, srfm mol | 0.4.0 | -52.4414 | -70.00 |
apbs-smol.in | 2-level focusing to 0.225 A, VdW surface, srfm smol | 0.4.0 | -54.03931 | -70.00 |
0.3.2 | -57.1192 | |||
0.3.1 | -57.1192 | |||
0.3.0 | -57.1192 | |||
0.2.6 | -57.1192 | |||
0.2.5 | -57.1192 | |||
0.2.4 | -57.1192 | |||
0.2.3 | -57.1123 | |||
0.2.2 | -57.1123 | |||
0.2.1 | -57.112 | |||
0.2.0 | -57.711 | |||
0.1.8 | -58.51 |
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.