Currently, I am working on a similar topic where I am interested in the diffusion along and across the grain boundary. As I am using Lammps for my MD simulations. I found it a bit difficult to convert lammps trajectory to DL_Poly history format. However, I found the following code which converts XYZ to dl_poly format (https://www.projectaten.com/dlputils/docs/utilities/xyz2his). When I read this file through polypy it reads everything but the problem that I am facing is that the given tool is unable to calculate MSD and diffusion coefficient. In addition, if the trajectory is too large then it also fails to load.
Currently, I am working on a similar topic where I am interested in the diffusion along and across the grain boundary. As I am using Lammps for my MD simulations. I found it a bit difficult to convert lammps trajectory to DL_Poly history format. However, I found the following code which converts XYZ to dl_poly format (https://www.projectaten.com/dlputils/docs/utilities/xyz2his). When I read this file through polypy it reads everything but the problem that I am facing is that the given tool is unable to calculate MSD and diffusion coefficient. In addition, if the trajectory is too large then it also fails to load.