Hi there,

I perfrom a MD about water molecules adsorb on the muscovite surface. But it is found that there is a big difference betwwen  the  concentration profile of Owater and the

atomic density profile.

Jianwei Wang et al. Structure, Energetics, and Dynamics of Water Adsorbed on the Muscovite (001) Surface: A Molecular Dynamics Simulation. J. Phys. Chem. B 2005, 109, 15893-15905

I give the example in the attachment. I wonder whether there is any method which can calculate the density profile. I have write a script for extracting the coordinate of the atoms, then I count the number in the given range, but i

is too fussy.

And someone know how to calculate atomic density profile in MS?

I will appreciate it if you would give me some help.

Best Regards

william

Best Regards

William