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

Pandya, Akash akash.pandya.15 at ucl.ac.uk
Mon May 15 17:03:12 CEST 2017

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,


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