I want to doing a simulation of the solvent effect on Diels-Alder reactions with the Monte Carlo method but I need some help to understand this method (theory) and the procedure.
Simulation based on efficient random numbers and using solver to obtain quick results is the main effect of using Monte Carlo.
Please explain a little bit concerning your particular problem.
You have many problems in my opinion. But simplifying ,you are studying a reaction, which is a quantum mechanical (QM) problem, and solvation, which is a statistical mechanics problem. Probably the Monte Carlo method (MCM) would be applied applied to the second part of the problem, although there is MCM applied to solve MQ problems, but they are unusual. Probably the best solution for you is to apply QM/MM protocols.
There are tutorials with algorithms of quantum computation are available on net. Some of them have solutions for interaction between molecules and can be adapted to the solvent-solution problems.
thank you very mutch, but my problem is to find some interesting papers for the Monte Carlo Theory and how to applied this theory for the study of solvation effects
I'm sending to you a classic paper about Monte Carlo method. In this paper you will find the main ideas about this. I think that it will help you, very much.
- Badges
- Science topic
- Similar topics
- Chemistry
- Theoretical Chemistry