Inquiry on Performing Replica Exchange Umbrella Sampling MD in GROMACS

User discussions
1

Dear Sir,
I wish to perform REUS MD for my research. Could you please confirm if this is possible in GROMACS and provide the necessary steps?

Thank you.

2

I don’t think that is supported.

But it could be that the Accelerated Weight Histogram method, possibly with multiple walkers, is a better solution:
https://www.gromacs.org/topic/awh-pmf.html