Adding ions in OpenMM

[Hassan Nadeem]

Hello,

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


Best,
Hassan

[Peter Eastman]

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.

[Hassan Nadeem]

Got it, thanks!

Yes, the systems are already solvated.