[gmx-users] Calculating number of molecules to add in simulation box

[Pandya, Akash]

Hi all,

I'm trying to calculate the number of Glycine molecules to add into the simulation box. The molar concentration of glycine I'm using is 0.67M. My simulation box size is 2nm and the box volume is 2440.78nm^3. How would I calculate the number of glycine molecules to fulfil this molar concentration?


Best wishes,

Akash