There are several types of Monte Carlo (MC) moves that can be used in simulations:

  1. Metropolis-Hastings: a sampling technique used to generate a Markov chain of states with desired probabilities by accepting or rejecting proposed moves based on an acceptance probability.

  2. Single Particle Displacement: In this move, a single particle's position is randomly selected, and a small displacement is applied. The displacement can be along one or more dimensions.

  3. Particle Exchange: This move involves exchanging the positions of two randomly selected particles.

  4. Particle Insertion/Deletion: This move involves adding or removing a particle from the system.

  5. System Scaling: In this move, the entire system is rescaled by a random factor. It can be used to simulate changes in density or to explore different system sizes.

  6. Cluster Moves: Cluster moves involve treating a group of particles as a single entity and moving them collectively.

  7. Rotations: Rotational moves involve rotating the orientation of a particle or a group of particles.

  8. etc.

My question is, how do I know when to use which move? I.e. what factors determine the selection of a specific type of move?

  • $\begingroup$ I gave my +1 long ago, but I wonder if you've learned anything more about this since asking your question? $\endgroup$ Oct 12, 2023 at 15:22
  • $\begingroup$ @NikeDattani, Not much. I use Replica Exchange Monte Carlo (REMC) because my professor uses it. $\endgroup$
    – user366312
    Oct 12, 2023 at 17:12
  • $\begingroup$ Why don't you ask your professor to write an answer? $\endgroup$ Oct 12, 2023 at 17:36
  • $\begingroup$ @NikeDattani, Coz, I don't want to mix my real world life with my web-life. $\endgroup$
    – user366312
    Oct 13, 2023 at 23:52
  • $\begingroup$ My advice is to embrace the fact that it will happen sooner or later whether you like it or not: I was user1271772 for about 10 years before a moderator at Quantum Computing Stack Exchange revealed who I was (they use cookies, IP addresses and such to identify users), and then I wished I had just used my real name from the beginning (but the reasons might not be clear to you or anyone else until it happens). $\endgroup$ Oct 14, 2023 at 0:28


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