Yuhan Yang

Dear LAMMPS team, I’m using the 12/12/2018 version LAMMPS to do MD simulation of a single methane molecule diffusion in a rigid MOF framework(about 2000 atoms). Since it is a rigid framework, the potential surface of the framework will be static, and only the diffusing molecule will move during the simulation. I’m wondering if there is a feature in LAMMPS that can pre-calculate the potential surface of the framework first and use it directly in the following timesteps. I hope this can save a lot...