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add units of energy and time to the descriptions of the datasets #32

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Jul 17, 2019
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add units of energy and time to the descriptions of the datasets #32

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2 changes: 2 additions & 0 deletions src/alchemtest/amber/bace_CAT-13d~CAT-17a/descr.rst
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Expand Up @@ -19,6 +19,8 @@ Data Set Characteristics:
core is used in vdw
:Experimental Free Energy difference: -0.26 kcal/mol
:Missing Values: None
:Energy unit: kcal/mol
:Time unit: ps
:Date: Jan 2018
:Donor: Silicon Therapeutics
:License: `CC0 <https://creativecommons.org/publicdomain/zero/1.0/>`_
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2 changes: 2 additions & 0 deletions src/alchemtest/amber/bace_improper/descr.rst
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Expand Up @@ -17,6 +17,8 @@ Data Set Characteristics:
:Alchemical Pathway: vdw in ligand 1 --> vdw in ligand 2, softcore is used in vdw
:Experimental Free Energy difference: N/A
:Missing Values: None
:Energy unit: kcal/mol
:Time unit: ps
:Date: Jan 2018
:Donor: Silicon Therapeutics
:License: `CC0 <https://creativecommons.org/publicdomain/zero/1.0/>`_
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2 changes: 2 additions & 0 deletions src/alchemtest/amber/simplesolvated/descr.rst
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Expand Up @@ -19,6 +19,8 @@ Data Set Characteristics:
core is used in vdw
:Experimental Free Energy difference: N/A
:Missing Values: None
:Energy unit: kcal/mol
:Time unit: ps
:Date: Oct 2017
:Donor: Silicon Therapeutics
:License: `CC0 <https://creativecommons.org/publicdomain/zero/1.0/>`_
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2 changes: 2 additions & 0 deletions src/alchemtest/gmx/benzene/descr.rst
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Expand Up @@ -15,6 +15,8 @@ Data Set Characteristics:
:Alchemical Pathway: vdw + coul --> vdw --> vacuum
:Experimental Hydration Free Energy: -0.90 +- 0.2 kcal/mol
:Missing Values: None
:Energy unit: kJ/mol
:Time unit: ps
:Creator: \I. Kenney
:Donor: Ian Kenney (ian.kenney@asu.edu)
:Date: March 2017
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2 changes: 2 additions & 0 deletions src/alchemtest/gmx/expanded_ensemble/case_1/descr.rst
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Expand Up @@ -14,6 +14,8 @@ Data Set Characteristics:
:Temperature: 300 K
:Alchemical Pathway: vdw + coul --> vdw --> vacuum
:Missing Values: None
:Energy unit: kJ/mol
:Time unit: ps
:Creator: \T. Jensen
:Donor: Travis Jensen (travis.jensen@colorado.edu)
:Date: November 2017
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2 changes: 2 additions & 0 deletions src/alchemtest/gmx/expanded_ensemble/case_2/descr.rst
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Expand Up @@ -14,6 +14,8 @@ Data Set Characteristics:
:Temperature: 300 K
:Alchemical Pathway: vdw + coul --> vdw --> vacuum
:Missing Values: None
:Energy unit: kJ/mol
:Time unit: ps
:Creator: \T. Jensen
:Donor: Travis Jensen (travis.jensen@colorado.edu)
:Date: November 2017
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2 changes: 2 additions & 0 deletions src/alchemtest/gmx/expanded_ensemble/case_3/descr.rst
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Expand Up @@ -14,6 +14,8 @@ Data Set Characteristics:
:Temperature: 300 K
:Alchemical Pathway: vdw + coul --> vdw --> vacuum
:Missing Values: None
:Energy unit: kJ/mol
:Time unit: ps
:Creator: \T. Jensen
:Donor: Travis Jensen (travis.jensen@colorado.edu)
:Date: November 2017
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2 changes: 2 additions & 0 deletions src/alchemtest/namd/tyr2ala/descr.rst
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Expand Up @@ -19,6 +19,8 @@ Data Set Characteristics:
atoms are scaled with their environment.
:Experimental Free Energy difference: N/A
:Missing Values: None
:Energy unit: kcal/mol
:Time unit: step
:Date: Oct 2017
:Donor: JC Gumbart
:License: `CC0 <https://creativecommons.org/publicdomain/zero/1.0/>`_
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