when I use pymatgen python module to generate vampire ucf file, it put an error. Traceback (most recent call last): File "/opt/anaconda3/lib/python3.9/site-packages/IPython/core/interactiveshell.py", line 3444, in run_code exec(code_obj, self.user_global_ns, self.user_ns) File "<ipython-input-2-9dee7c724d05>", line 1, in <module> runfile('/Users/xbunax/Pych…

I have a new structure that I want to analyze (lets just call it a shape). For the shape, I have the coordinates that make it up. I even have a tcl script in VMD that allows me to create the shape using graphics (draw triangle and draw lines). However, I want to simulate the shape in response to force. I know the best way to do this is to use LAMMPS. How do I do this? All the tuto…