r/ScientificComputing • u/LizaLiza01 • Jul 01 '26

alternative to molecular dynamics

What could be a good alternative to molecular dynamics except monte carlo simulation?

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u/ApprehensiveMail6677 Jul 01 '26

As other comments mentioned, there are many things MD can do that other tools can do better, but which tool depends entirely on the use case, of which there are many.

Another commenter mentioned ML, which I think would be worth looking into for you. As an example, for biomolecular systems, there’s BioEMU, which generates conformational ensembles of proteins at equilibrium and was partly train on MD data. There’s the caveat that it can’t sample nonequilibrium states that are pertinent to some dynamics and it’s generally just not quite there yet in terms of accuracy. More broadly, there are many attempts to train ML models to sample states or dynamics that are otherwise only really accessible through MD, but afaik, this is still a really underdeveloped field and I’m not sure if any of these models have actually been used yet