With the site directed docking feature of the aISS algorithm it is now possible to solvate specific atoms of the solute. Therefore, the "-directed " keyword is implemented. With this, a file is read in containing the atoms that should solvated and the number of solvents to add at this positions in one line. Multiple regions can be defined in multiple lines.
With the site directed docking feature of the aISS algorithm it is now possible to solvate specific atoms of the solute. Therefore, the "-directed" keyword is implemented. With this, a file is read in containing the atoms that should solvated and the number of solvents to add at this positions in one line. Multiple regions can be defined in multiple lines.