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

Pandya, Akash akash.pandya.15 at ucl.ac.uk
Thu May 18 14:52:18 CEST 2017

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,


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