COM g(r) of Polymer molecular

Thanks for your explanation, I’m wondering if you have any example script remained or any helpful information for writing a script. I’m so new in the programming language.


For the second method, you can dump the COM of every molecule into an output file, and then write a post-processing script (e.g. in python) to read the COM’s every iteration and compute the RDF. I have written a similar python code a few years ago for the COM of a benzene layer.