I tried a couple of months ago to raise this issue, but got no response.
I've created a gitlab issue in hopes that will raise visibility:
https://gitlab.ambermd.org/amber/amber/-/issues/162
It could be a false alarm, but it would be helpful if the free-energy
gurus could just look at some of their outputs to see if Ulf's report
matches what you see. Try re-running a system you already have with
Amber16 to see if you indeed get different results.
We don't want to have a situation where people claim (rightly or
wrongly) that Amber FEP results are not correct.
...thx...dac
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Received on Mon Oct 19 2020 - 05:30:02 PDT
