Merge pull request #2 from IvanGilardoni/master

pull request 20-05
bussilab · May 21, 2024 · 2ae2318 · 2ae2318
2 parents 9c4adb6 + ebe11ae
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diff --git a/Examples/Tutorial.ipynb b/Examples/Tutorial.ipynb
diff --git a/Examples/Tutorial_2.ipynb b/Examples/Tutorial_2.ipynb
diff --git a/Examples/github_DATA/alchemical/DDGs b/Examples/github_DATA/alchemical/DDGs
@@ -0,0 +1,3 @@
+name,A1,A2,A3,A4,A5,B1,B2,B3,B4,B5
+exp. value,6.3,1.7,7.1,-2.5,-1.7,2.5,2.1,5.4,8.6,1.7
+uncertainty,0.5,0.9,0.9,1.2,0.9,2.1,1.3,1.3,0.8,1.0
diff --git a/Examples/github_DATA/alchemical/DQs.npy b/Examples/github_DATA/alchemical/DQs.npy
diff --git a/Examples/github_DATA/alchemical/cos_etas/cos_eta_A1_MD.npy b/Examples/github_DATA/alchemical/cos_etas/cos_eta_A1_MD.npy
diff --git a/Examples/github_DATA/alchemical/cos_etas/cos_eta_A1_MS.npy b/Examples/github_DATA/alchemical/cos_etas/cos_eta_A1_MS.npy
diff --git a/Examples/github_DATA/alchemical/cos_etas/cos_eta_A2_MD.npy b/Examples/github_DATA/alchemical/cos_etas/cos_eta_A2_MD.npy
diff --git a/Examples/github_DATA/alchemical/cos_etas/cos_eta_A2_MS.npy b/Examples/github_DATA/alchemical/cos_etas/cos_eta_A2_MS.npy
diff --git a/Examples/github_DATA/alchemical/cos_etas/cos_eta_A2_Mdup_syn_Aduri.npy b/Examples/github_DATA/alchemical/cos_etas/cos_eta_A2_Mdup_syn_Aduri.npy
diff --git a/Examples/github_DATA/alchemical/cos_etas/cos_eta_A3_MD.npy b/Examples/github_DATA/alchemical/cos_etas/cos_eta_A3_MD.npy
diff --git a/Examples/github_DATA/alchemical/cos_etas/cos_eta_A3_MS.npy b/Examples/github_DATA/alchemical/cos_etas/cos_eta_A3_MS.npy
diff --git a/Examples/github_DATA/alchemical/cos_etas/cos_eta_A3_Mdup_syn_Aduri.npy b/Examples/github_DATA/alchemical/cos_etas/cos_eta_A3_Mdup_syn_Aduri.npy
diff --git a/Examples/github_DATA/alchemical/cos_etas/cos_eta_A4_MD.npy b/Examples/github_DATA/alchemical/cos_etas/cos_eta_A4_MD.npy
diff --git a/Examples/github_DATA/alchemical/cos_etas/cos_eta_A4_MS.npy b/Examples/github_DATA/alchemical/cos_etas/cos_eta_A4_MS.npy
diff --git a/Examples/github_DATA/alchemical/cos_etas/cos_eta_A5_MD.npy b/Examples/github_DATA/alchemical/cos_etas/cos_eta_A5_MD.npy
diff --git a/Examples/github_DATA/alchemical/cos_etas/cos_eta_A5_MS.npy b/Examples/github_DATA/alchemical/cos_etas/cos_eta_A5_MS.npy
diff --git a/Examples/github_DATA/alchemical/cos_etas/cos_eta_B1_MD.npy b/Examples/github_DATA/alchemical/cos_etas/cos_eta_B1_MD.npy
diff --git a/Examples/github_DATA/alchemical/cos_etas/cos_eta_B1_MS.npy b/Examples/github_DATA/alchemical/cos_etas/cos_eta_B1_MS.npy
diff --git a/Examples/github_DATA/alchemical/cos_etas/cos_eta_B2_MD.npy b/Examples/github_DATA/alchemical/cos_etas/cos_eta_B2_MD.npy
diff --git a/Examples/github_DATA/alchemical/cos_etas/cos_eta_B2_MS.npy b/Examples/github_DATA/alchemical/cos_etas/cos_eta_B2_MS.npy
diff --git a/Examples/github_DATA/alchemical/cos_etas/cos_eta_B3_MD.npy b/Examples/github_DATA/alchemical/cos_etas/cos_eta_B3_MD.npy
diff --git a/Examples/github_DATA/alchemical/cos_etas/cos_eta_B3_MS.npy b/Examples/github_DATA/alchemical/cos_etas/cos_eta_B3_MS.npy
diff --git a/Examples/github_DATA/alchemical/cos_etas/cos_eta_B4_MD.npy b/Examples/github_DATA/alchemical/cos_etas/cos_eta_B4_MD.npy
diff --git a/Examples/github_DATA/alchemical/cos_etas/cos_eta_B4_MS.npy b/Examples/github_DATA/alchemical/cos_etas/cos_eta_B4_MS.npy
diff --git a/Examples/github_DATA/alchemical/cos_etas/cos_eta_B5_MD.npy b/Examples/github_DATA/alchemical/cos_etas/cos_eta_B5_MD.npy
diff --git a/Examples/github_DATA/alchemical/cos_etas/cos_eta_B5_MS.npy b/Examples/github_DATA/alchemical/cos_etas/cos_eta_B5_MS.npy
diff --git a/Examples/github_DATA/alchemical/temperature b/Examples/github_DATA/alchemical/temperature
@@ -0,0 +1 @@
+these DeltaDeltaG are in units of kJ/mol (k_B T = 2.476 kJ/mol = 298 K
diff --git a/Examples/load_data.ipynb b/Examples/load_data.ipynb
diff --git a/Examples/readme b/Examples/readme
@@ -0,0 +1 @@
+examples
diff --git a/MDRefine/Functions.py b/MDRefine/Functions.py
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		@@ -0,0 +1 @@
		these DeltaDeltaG are in units of kJ/mol (k_B T = 2.476 kJ/mol = 298 K