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Merge pull request #549 from OpenFreeEnergy/feat/tweak_help_msg_for_g…
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…ather

clear up language a bit for dg report help text
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hannahbaumann authored Oct 11, 2023
2 parents d225bd0 + a501dcd commit 4874b35
Showing 1 changed file with 4 additions and 4 deletions.
8 changes: 4 additions & 4 deletions openfecli/commands/gather.py
Original file line number Diff line number Diff line change
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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