[gmx-users] Calculating number density using g_density
adeyoung at andrew.cmu.edu
Sat May 26 18:00:34 CEST 2012
It is possible to compute the number density using g_density, with the
switch "-dens number". Do you know if this is the number density of
molecules? Or is it the number density of atoms?
Ideally, I would like to compute the number density of _molecules_.
Specifically, I would like to use the center of mass of each molecule to
represent that molecule's position. Then the center of mass of each
molecule should be used to calculate the number density of molecules. Do
you know if this is possible using any of the Gromacs utilities?
Thank you so very much for your time!
Carnegie Mellon University
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