I am an experimentalist who is interested in getting hands on experience with how simulations play into our understanding of liquid crystal formation. I have tried to read several reviews on the topic (10.1080/00268976.2019.1612957 and 10.1063/1.168726) and while they gave me a better idea of how the theory behind different types of liquid crystal models, I am still having difficulty coding simulations.

What are some beginner resources that could help me tackle this topic? For example, something appropriate to show a first year grad student or even upper level undergrad who is learning to code their first few simulations in soft matter modeling.

I have taught myself a bit of electronic structure theory (Hartree Fock and DFT), and resources like this were extremely helpful: https://github.com/CrawfordGroup/ProgrammingProjects . Ideally I would be looking for something similar here. I am comfortable in C++ and python.

My ideal place to end up would be to take a candidate molecule and use simulations to predict if it forms a thermotropic liquid crystalline phase over a range of experimentally accessible temperatures.

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    $\begingroup$ First of all, welcome to the modeling community. One thing you should think about from the beginning: what properties and effects would you like to study theoretically? For example, if you are interested in self-organization and phase transition of liquid crystals, I am not sure you need much coding or HF/DFT, but I would focus on classical molecular dynamics (using LAMMPS or similar software) or along that line. Depending on your goals, extensive programming may not be what you want. $\endgroup$
    – Greg
    Oct 17, 2022 at 9:19
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    $\begingroup$ Hi Greg, Thank you for the reply! The self-organization and phase transition for different molecules is exactly what I am interested in trying to "observe"/predict. So, thank you for pointing me towards LAMMPS! Looking at the tutorials section on their website, this seems like a great way to quickly get hands on experience with MD. I suppose after I have some general experience with MD it will be easier to know whether or not I am "setting up" a simulation correctly to observe the liquid crystal phase transitions. $\endgroup$
    – Yetinsyny
    Oct 17, 2022 at 14:49
  • $\begingroup$ Yetinsyny, it's possible that @Greg did not see your response because you didn't use the @ character to ping him. Since you haven't signed in for 7 months it's unlikely that you'll see this though, so we'll close the question as abandoned unless you come back or if Greg or someone else wants to write an answer (just leave a comment and we'll keep the question open!). $\endgroup$ Jun 11, 2023 at 17:11