GROMACS version: 2021
Hello,
I’m working on calculating the Potential of Mean Force (PMF) between two nanoparticles utilizing umbrella sampling. The reaction coordinate being considered is the distance between the center of mass of the nanoparticles.
Now, I intend to utilize this PMF as an effective potential for simulating systems containing multiple nanoparticles using molecular dynamics. Essentially, each nanoparticle will be represented by a sphere, and their interactions will be governed by the effective potential derived from umbrella sampling.