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clear up language a bit for dg report help text #549

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merged 6 commits into from
Oct 11, 2023
Merged

clear up language a bit for dg report help text #549

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bd3cd51
clear up language a bit
mikemhenry Sep 8, 2023
09c33db
Merge branch 'main' into feat/tweak_help_msg_for_gather
IAlibay Oct 9, 2023
13992d7
Update gather.py
IAlibay Oct 9, 2023
b84b87c
Merge branch 'main' into feat/tweak_help_msg_for_gather
IAlibay Oct 11, 2023
9a10ac7
Update gather.py
IAlibay Oct 11, 2023
a501dcd
oxford comma
IAlibay Oct 11, 2023
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8 changes: 4 additions & 4 deletions openfecli/commands/gather.py
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Expand Up @@ -230,11 +230,11 @@ def gather(rootdir, output, report):
The results reported depend on ``--report`` flag:

\b
* 'dg' (default) reports the ligand and the results are the maximum
likelihood estimate of its absolute free, and the uncertainty in
that.
* 'dg' (default) reports the ligand, its absolute free energy, and
the associated uncertainty as the maximum likelihood estimate obtained
from DDG replica averages and standard deviations.
* 'ddg' reports pairs of ligand_i and ligand_j, the calculated
relative free energy DDG(i->j) = DG(j) - DG(i) and its uncertainty
relative free energy DDG(i->j) = DG(j) - DG(i) and its uncertainty.
* 'dg-raw' reports the raw results, giving the leg (vacuum, solvent, or
complex), ligand_i, ligand_j, the raw DG(i->j) associated with it.

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