Hi, I have been working on buckypaper (randomly distributed CNTs), where I’ve used a bead spring model for carbon nanotubes. I want to calculate the volume fraction of atoms in the simulation box. I used Voronoi analysis in OVITO for atomic volume (volume of each atom). I summed it up for the total volume of atoms, but it is the same as the volume of the simulation box despite em…

Greetings to all developers and helpers, I am calculating the viscosity by using the Couette flow concept as in the LAMMPS viscosity example “in.wall.2d.lmp”. My concern here is the calculated “pxy” by the “thermo_style” command which later used for viscosity calculation. “pxy” is one of tensor components computed by “compute pressure” which uses the simulation box volume rather t…

Hi! I am trying to simulate confined LJ fluid in a slit pore. I model the slit pore with wall/lj126 interactions. To fill the pore I use GCMC simulation. However, I do something wrong and the simulation is not at the prescribed temperature. In fact the temperature drops suddenly from the prescribed 77 K to less than 1 K and hangs there, such that the fluid freezes. I tried using …