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2015-12-22 15:19:34 -08:00
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examples/FKBP/README.md
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@@ -81,7 +81,7 @@ Input File|Description|APBS Version|Results (kJ/mol)|UHBD (kJ/mol)
- A switch in the algorithm used to compute the dielectric smoothing for srfm smol
- The addition of the Vacc sphere density (sdens keyword) as a variable and a change in the default sdens value from 3.0 to 10.0
<a name=2></a><sup>2</sup> 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](http://is.gd/45AzN).
<a name=2></a><sup>2</sup> 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 the APBS FAQ, [here](http://www.poissonboltzmann.org/docs/apbs-faq/#sources error calculation).
<a name=3></a><sup>3</sup> The discrepancy in values between versions 1.2 and 1.2.1 is most likely due to the following factor(s):