Dear Sir, In the simulation box, I make one region, and in this region, I want to calculate the msd of a particular type of atom. Please suggest some ideas. Thanks and regards Sachin 1 post - 1 participant Read full topic

I’m trying to optimize a potential in Python using Scipy minimizer. This minimizer runs a series of EAM calculations in LAMMPS, updates the potential, and again runs the EAM calculations. After 300 iterations, I receive the following error. Any idea what the issue is?! Traceback (most recent call last): File "Reparameterization.py", line 8129, in <module> CostFunctionM…

Dear All, I have a nanotube in water and I want the nanotube to posses higher temperature than water initially. I need to plot the temperature versus time to observe the rate at which it cools off. (for all these I am using edpd method) Here is how I do it by setting the initial velocities using velocity command. calculating per bead temperature and using compute reduce to change…