Hello, I’m currently trying to simulate a 4 molecule system. Each molecule has around 170 atoms, so I’m using moltemplate to join the datafiles and generate a lammps input file which includes all the molecules with their corresponding force field coefficients. I have been using the Itemplify.py script to generate the .lt files for each molecule, but when I try to run moltemplate.s…
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I know the title sounds opinion-based (and admitedly, part of my question is), but I will try to bring more practical elements to the question:
Here is my problem: I have been testing a force field published in a peer-reviewed paper, and later used by quite a few other authors (I am not sure if I...
