Example using tools/replica/reorder_remd_traj.py

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1

Does anyone have a complete example of using reorder_remd_traj.py, in particular the --logw MBAR weights?

I’m trying to do it using, basically, the output of -h and the source, and while actual reordering seems to work fine, but the output of logw is meaningless, just the same value for every frame at every T.

2

I cannot really help you here, but just would like to note that this script has only seen cosmetic changes since it was added six years ago.

You could try contacting the author though his github account. https://tanmoy7989.github.io/

3

Thanks. I’ll contact him, and see if he still has time and interest in taking a look at my issue.