Calculation of density for all components of simulated system, separately

User discussions
1

GROMACS version: 2021

Hi. My simulated system contains 3 components (A, B, C). I need to time evolution of density for each component in 3 isolated Density vs Time plots. How to do that? Which of gmx energy and gmx density is suitable for me?

Best,
Lilian

2

You mean the scalar density? That would simply be the total density of the system, as produced by gmx energy, multiplied by the mass fraction of each component.