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

Smith, Micholas D. smithmd at ornl.gov
Thu May 18 15:02:18 CEST 2017

0.67 moles/L * 2440.78 nm^3  = 0.67 moles* 2.4408*x10^-21

0.67*6.022141x10^23 molecules * 2.4408*x10^-21 = 0.67 * 1470 molecules

0.67 * 1470 = 984.9 molecules

You would need ~985 molecules in your box to fulfill your molar concentration.

From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> on behalf of Pandya, Akash <akash.pandya.15 at ucl.ac.uk>
Sent: Thursday, May 18, 2017 8:52 AM
To: gromacs.org_gmx-users at maillist.sys.kth.se
Subject: [gmx-users] Calculating number of molecules to add in simulation box

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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