simtk.org

Hello,

I wanted to ask if there is a way to add ions to neutralize the system without using the addSolvent function.


Best,
Hassan

Sure, you can call modeller.add() to add anything you want. You'll need to pick the ion positions yourself in that case.

Is the reason for not using addSolvent() just that you don't want to add any water? If you set numAdded to the number of ions, that will ensure it doesn't add anything else.

Got it, thanks!

Yes, the systems are already solvated.