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Update alchemy.py (#644)
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change docstring default for alchemical_pme_treatment

Co-authored-by: Mike Henry <[email protected]>
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IAlibay and mikemhenry authored Dec 5, 2023
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2 changes: 1 addition & 1 deletion openmmtools/alchemy/alchemy.py
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Expand Up @@ -516,7 +516,7 @@ class AbsoluteAlchemicalFactory(object):
switch_width : float, optional, default = 1.0 * angstroms
Default switch width for electrostatics in periodic cutoff systems
used in alchemical interactions only.
alchemical_pme_treatment : str, optional, default = 'direct-space'
alchemical_pme_treatment : str, optional, default = 'exact'
Controls how alchemical region electrostatics are treated when PME is used.
Options are ['direct-space', 'coulomb', 'exact'].
- 'direct-space' only models the direct space contribution
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