Question about nanoparticle


I want to do a simulation of a system which there have been gold nanoparticle in a liquid. However, when I run the simulation, the gold atoms in the nanoparticle separate and move in different directions and the nanoparticle shape decayed. Are there any easy way to protect nanoparticle structure in gromacs?


If you don’t expect nano particle to change shape, use some form of fake bonded potential, like, constraint all pair distances.

Try using the INTERFACE FF. You can generate the desired size on CHARMM-GUI using Nanomaterial modeller.