What is the highest temperature to go for REMD?

GROMACS version:2021
GROMACS modification: /No
Here post your question

Hi, this REMD paper tutorial uses temperature upper limit to 453 K (force field unknown), which is ~180 °C. Is this extremely high temperature still okay?

I am using the Amber14sb FF to simulate the protein in aqueous phase. What could be the desired temperature upper limit for REMD?

I’ve seen as high as 600 K in REMD. The temperature range and intervals depend on the contents and size of the system and are chosen to achieve reasonable exchange between neighboring replicas. None of the analysis is done on the replicas with unphysically high temperature, though the implicit assumption is that the force field won’t necessarily misbehave (which may not be true, and you should carefully assess your results for any weird behavior, like cis-trans peptide bond isomerization, which I’ve seen at 500 K).

Thank you. I will check that.