A new command-line parameter,
-solventModel, has been added to OptLigandInDU, and OptimizeDU to support the Sheffield solvation model.
Minor bug fixes¶
An issue has been fixed where failure to assign atom vdw parameters were ignored resulting in calculations being performed with values of zero being assigned as the parameters. The effect of this fix can be observed in calculations performed using SZYBKI, FREEFORM, OptLigandInDU, and OptimizeDU.
An issue causing the
optimizedu --help, or any related commands, to segfault has been fixed.
Szybki TK 2.5.0¶
The ability to use the Sheffield Solvation Model has been added to OEFlexProteinLigandOptimizer and OEFixedProteinLigandOptimizer.
Two additional methods have been added to the OEProteinLigandOptOptions class: