Charge correction: effect of box size?

[hannahbaumann]

Box size might have an impact, we should check what we get if we run larger boxes.

We should take one CDK2 edge and bump up the box size around the solute - 2 nm?

Hannah: we should start with the solvent leg and see what happens.

[hannahbaumann]

Testing solvent padding of 2 nm (both complex + solvent)

• with ion concentration of 150 mM
• with ion concentration of 56 mM (assay condition)