[gmx-users] Calculating the number of ligand molecules needed inside the simulation box

[Pandya, Akash]

Hi all,

I'm trying to add ligands into a simulation box without being a part of a complex. I'm not sure how to calculate the number of ligand molecules I need to achieve my specific concentration? Do I go according to the box volume? Could anyone tell me how I should go about this?


Many thanks,

Akash