We already had some discussion of the same kind, for example here, and the topic was brought up some times even on the mailing list that is now archived in the forum. Do not hesitate to use the search function of the forum but please do not necropost such topics.
Yet such a forum is not the place to learn statistical mechanics and molecular modelling in depth. This should be supervisors role and I am a bit disappointed to read this. Hopefully there are some people willing to teach the craft decently out there.