GROMACS version:2022.3
GROMACS modification: Yes/No
Hi all,
I have simulated a polymer nanosphere nanocomposite system. In my setup, the nanoparticle is positioned in the center, and the polymer chains are distributed around it. The system has been well-equilibrated.
However, when I use the following command to calculate the radial density:
gmx density -f NPT.trr -s NPT.tpr -center -o radialdensity.xvg
The resulting radial density profile is not smooth. I tried increasing the temperature, but the issue persists.
Could anyone help me identify the possible reasons for this issue and suggest how to address it?
