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

- Gromacs
- Amber
- NAMD
- see also alchemistry/alchemlyb#75

src/alchemtest/amber/bace_CAT-13d~CAT-17a/descr.rst

@@ -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/>`_

src/alchemtest/amber/bace_improper/descr.rst

@@ -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/>`_

src/alchemtest/amber/simplesolvated/descr.rst

@@ -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/>`_

src/alchemtest/gmx/benzene/descr.rst

@@ -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 ([email protected])
     :Date: March 2017

src/alchemtest/gmx/expanded_ensemble/case_1/descr.rst

@@ -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 ([email protected])
     :Date: November 2017

src/alchemtest/gmx/expanded_ensemble/case_2/descr.rst

@@ -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 ([email protected])
     :Date: November 2017

src/alchemtest/gmx/expanded_ensemble/case_3/descr.rst

@@ -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 ([email protected])
     :Date: November 2017

src/alchemtest/namd/tyr2ala/descr.rst

@@ -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/>`_