Global simulation analysis after simulation addition

Ranking/DPPC_ranking.csv

@@ -4,6 +4,7 @@ ID,FF,composition,T,Hydration,Q_FF,Q_OP,Q_OP_tails,Q_OP_heads
 911,CHARMM36,DPPC (1),322.0,41.1,0.2489,0.5992,,0.5992
 319,CHARMM36,DPPC (1),323.0,30.4,0.3746,0.5944,,0.5944
 390,GAFFlipid,DPPC (1),323.0,30.5,0.3819,0.5881,,0.5881
+924,CHARMM36_charge075_onP_and_on_N,DPPC (1),320.0,45.0,,0.5646,,0.5646
 254,CHARMM36,DPPC (1),333.15,50.0,0.2253,0.1645,,0.1645
 309,CHARMM36,DPPC (1),333.15,50.0,0.216,0.162,,0.162
 27,CHARMM36,DPPC (1),333.15,50.0,0.1766,0.1136,,0.1136

Ranking/OP_ranking.csv

@@ -41,9 +41,10 @@ ID,FF,composition,T,Hydration,Q_FF,Q_OP,Q_OP_tails,Q_OP_heads
 390,GAFFlipid,DPPC (1),323.0,30.5,0.3819,0.5881,0.0,0.5881
 742,AMOEBA,DOPC (1),303.0,40.0,0.3199,0.5814,0.5726,0.5988
 813,OPLS4,DMPC (1),314.0,45.0,,0.5752,0.5337,0.6583
-414,Slipids,POPE (1),310.0,50.0,1.0,0.568,0.8488,0.0063
 761,OpenFF,POPC (1),300.0,39.1,0.0019,0.568,0.5584,0.5872
+414,Slipids,POPE (1),310.0,50.0,1.0,0.568,0.8488,0.0063
 904,CHARMM36m,SD5PC (1),303.15,48.0,,0.5678,0.2839,0.0
+924,CHARMM36_charge075_onP_and_on_N,DPPC (1),320.0,45.0,,0.5646,0.0,0.5646
 905,CHARMM36m,SD5PC (1),303.15,48.0,,0.5645,0.2823,0.0
 837,FF-development,POPC (1),300.0,40.0,0.0324,0.5638,0.5676,0.5561
 792,OpenFF,POPC (1),300.0,39.1,0.0002,0.5635,0.5485,0.5935

Simulations/247/a95/247a957d4f0e81aabf81b657c8175950427e8ae0/28969a87817d2349694ebfe180b3fbe0c5e253d3/README.yaml

@@ -55,3 +55,8 @@ NUMBER_OF_ATOMS: 73554
 DATEOFRUNNING: 09/09/2026
 TYPEOFSYSTEM: lipid bilayer
 ID: 925
+EXPERIMENT:
+  ORDERPARAMETER:
+    POPC: []
+    POPS: []
+  FORMFACTOR: []

Simulations/610/b7e/610b7e2bb70c37b03f76e9df5c35155e1c1fdcd8/cc2a323377eb3c7086ddb1c0e83921808ac65d62/README.yaml

@@ -47,3 +47,8 @@ NUMBER_OF_ATOMS: 73521
 DATEOFRUNNING: 09/09/2026
 TYPEOFSYSTEM: lipid bilayer
 ID: 926
+EXPERIMENT:
+  ORDERPARAMETER:
+    POPC: []
+    POPS: []
+  FORMFACTOR: []

Simulations/b26/e06/b26e064560e8868ff643f784f61e2935579b434f/0e6d0dba82cb0ba6e14ad91446b96cad762705e6/DPPC_FragmentQuality.json

@@ -0,0 +1 @@
+{"sn-1": NaN, "sn-2": NaN, "headgroup": 0.5646, "total": 0.5646}

Simulations/b26/e06/b26e064560e8868ff643f784f61e2935579b434f/0e6d0dba82cb0ba6e14ad91446b96cad762705e6/DPPC_OrderParameters_quality.json

@@ -0,0 +1,84 @@
+{
+    "10.1021/bi00687a021/1": {
+        "M_G1C10_M M_G1C10H1_M": NaN,
+        "M_G1C10_M M_G1C10H2_M": NaN,
+        "M_G1C11_M M_G1C11H1_M": NaN,
+        "M_G1C11_M M_G1C11H2_M": NaN,
+        "M_G1C12_M M_G1C12H1_M": NaN,
+        "M_G1C12_M M_G1C12H2_M": NaN,
+        "M_G1C13_M M_G1C13H1_M": NaN,
+        "M_G1C13_M M_G1C13H2_M": NaN,
+        "M_G1C14_M M_G1C14H1_M": NaN,
+        "M_G1C14_M M_G1C14H2_M": NaN,
+        "M_G1C15_M M_G1C15H1_M": NaN,
+        "M_G1C15_M M_G1C15H2_M": NaN,
+        "M_G1C16_M M_G1C16H1_M": NaN,
+        "M_G1C16_M M_G1C16H2_M": NaN,
+        "M_G1C17_M M_G1C17H1_M": NaN,
+        "M_G1C17_M M_G1C17H2_M": NaN,
+        "M_G1C17_M M_G1C17H3_M": NaN,
+        "M_G1C3_M M_G1C3H1_M": NaN,
+        "M_G1C3_M M_G1C3H2_M": NaN,
+        "M_G1C4_M M_G1C4H1_M": NaN,
+        "M_G1C4_M M_G1C4H2_M": NaN,
+        "M_G1C5_M M_G1C5H1_M": NaN,
+        "M_G1C5_M M_G1C5H2_M": NaN,
+        "M_G1C6_M M_G1C6H1_M": NaN,
+        "M_G1C6_M M_G1C6H2_M": NaN,
+        "M_G1C7_M M_G1C7H1_M": NaN,
+        "M_G1C7_M M_G1C7H2_M": NaN,
+        "M_G1C8_M M_G1C8H1_M": NaN,
+        "M_G1C8_M M_G1C8H2_M": NaN,
+        "M_G1C9_M M_G1C9H1_M": NaN,
+        "M_G1C9_M M_G1C9H2_M": NaN,
+        "M_G1_M M_G1H1_M": NaN,
+        "M_G1_M M_G1H2_M": NaN,
+        "M_G2C10_M M_G2C10H1_M": NaN,
+        "M_G2C10_M M_G2C10H2_M": NaN,
+        "M_G2C11_M M_G2C11H1_M": NaN,
+        "M_G2C11_M M_G2C11H2_M": NaN,
+        "M_G2C12_M M_G2C12H1_M": NaN,
+        "M_G2C12_M M_G2C12H2_M": NaN,
+        "M_G2C13_M M_G2C13H1_M": NaN,
+        "M_G2C13_M M_G2C13H2_M": NaN,
+        "M_G2C14_M M_G2C14H1_M": NaN,
+        "M_G2C14_M M_G2C14H2_M": NaN,
+        "M_G2C15_M M_G2C15H1_M": NaN,
+        "M_G2C15_M M_G2C15H2_M": NaN,
+        "M_G2C16_M M_G2C16H1_M": NaN,
+        "M_G2C16_M M_G2C16H2_M": NaN,
+        "M_G2C17_M M_G2C17H1_M": NaN,
+        "M_G2C17_M M_G2C17H2_M": NaN,
+        "M_G2C17_M M_G2C17H3_M": NaN,
+        "M_G2C3_M M_G2C3H1_M": NaN,
+        "M_G2C3_M M_G2C3H2_M": NaN,
+        "M_G2C4_M M_G2C4H1_M": NaN,
+        "M_G2C4_M M_G2C4H2_M": NaN,
+        "M_G2C5_M M_G2C5H1_M": NaN,
+        "M_G2C5_M M_G2C5H2_M": NaN,
+        "M_G2C6_M M_G2C6H1_M": NaN,
+        "M_G2C6_M M_G2C6H2_M": NaN,
+        "M_G2C7_M M_G2C7H1_M": NaN,
+        "M_G2C7_M M_G2C7H2_M": NaN,
+        "M_G2C8_M M_G2C8H1_M": NaN,
+        "M_G2C8_M M_G2C8H2_M": NaN,
+        "M_G2C9_M M_G2C9H1_M": NaN,
+        "M_G2C9_M M_G2C9H2_M": NaN,
+        "M_G2_M M_G2H1_M": NaN,
+        "M_G3C4_M M_G3C4H1_M": 0.1007,
+        "M_G3C4_M M_G3C4H2_M": 0.0936,
+        "M_G3C5_M M_G3C5H1_M": 0.4481,
+        "M_G3C5_M M_G3C5H2_M": 0.1932,
+        "M_G3N6C1_M M_G3N6C1H1_M": 0.978,
+        "M_G3N6C1_M M_G3N6C1H2_M": 0.977,
+        "M_G3N6C1_M M_G3N6C1H3_M": 0.9771,
+        "M_G3N6C2_M M_G3N6C2H1_M": 0.9795,
+        "M_G3N6C2_M M_G3N6C2H2_M": 0.9783,
+        "M_G3N6C2_M M_G3N6C2H3_M": 0.9794,
+        "M_G3N6C3_M M_G3N6C3H1_M": 0.9788,
+        "M_G3N6C3_M M_G3N6C3H2_M": 0.9795,
+        "M_G3N6C3_M M_G3N6C3H3_M": 0.9785,
+        "M_G3_M M_G3H1_M": 0.1963,
+        "M_G3_M M_G3H2_M": 0.3252
+    }
+}

Simulations/b26/e06/b26e064560e8868ff643f784f61e2935579b434f/0e6d0dba82cb0ba6e14ad91446b96cad762705e6/README.yaml

@@ -35,3 +35,8 @@ NUMBER_OF_ATOMS: 53000
 DATEOFRUNNING: 08/09/2026
 TYPEOFSYSTEM: lipid bilayer
 ID: 924
+EXPERIMENT:
+  ORDERPARAMETER:
+    DPPC:
+    - 10.1021/bi00687a021/1
+  FORMFACTOR: []

Simulations/b26/e06/b26e064560e8868ff643f784f61e2935579b434f/0e6d0dba82cb0ba6e14ad91446b96cad762705e6/SYSTEM_quality.json

@@ -0,0 +1 @@
+{"headgroup": 0.5646, "tails": 0.0, "total": 0.5646}