Run global analysis methods on simulations (Automated)

Author: github-actions[bot]

Ranking/FF_ranking.csv

@@ -139,13 +139,13 @@ ID,FF,composition,T,Hydration,Q_FF,Q_OP,Q_OP_tails,Q_OP_heads
 797,OpenFF,POPC (1),300.0,40.0,0.1238,0.5887,0.5704,0.6252
 882,OPLS-aa,POPE (1),310.0,40.0,0.123,0.065,0.0753,0.0445
 483,Lipid17 and Dang ions,POPS (1),298.0,50.0,0.119,0.042,0.0231,0.0799
--1,CHARMM36/LJ-PME,DLPC (1),333.0,43.1,0.1067,,,
+920,CHARMM36/LJ-PME,DLPC (1),333.0,43.1,0.1067,,,
 115,Berger,POPC (1),300.0,40.4,0.1027,0.4446,0.6645,0.0048
-894,CHARMM36m,SDPC (1),303.15,46.0,0.101,0.7665,0.7665,0.0
-899,CHARMM36m,SDPC (1),303.15,48.0,0.1003,0.7592,0.7592,0.0
-900,CHARMM36m,SDPC (1),303.15,48.0,0.0984,0.7619,0.7619,0.0
+894,CHARMM36m,SDPC (1),303.15,46.0,0.101,0.7986,0.7986,0.0
+899,CHARMM36m,SDPC (1),303.15,48.0,0.1003,0.7913,0.7913,0.0
+900,CHARMM36m,SDPC (1),303.15,48.0,0.0984,0.7939,0.7939,0.0
 106,CHARMM36,POPS (1),298.0,35.0,0.0911,0.0849,0.0389,0.177
-901,CHARMM36m,SDPC (1),303.15,46.0,0.0886,0.7577,0.7577,0.0
+901,CHARMM36m,SDPC (1),303.15,46.0,0.0886,0.7898,0.7898,0.0
 480,Berger,POPS (1),298.0,35.0,0.0827,0.0527,0.0251,0.1078
 918,CHARMM36/LJ-PME,DLPC (1),323.0,43.1,0.0823,,,
 692,Slipids,CHOL:POPC (1:4),298.15,50.0,0.0748,,,

Ranking/OP_ranking.csv

@@ -3,14 +3,14 @@ ID,FF,composition,T,Hydration,Q_FF,Q_OP,Q_OP_tails,Q_OP_heads
 815,OPLS3e,POPC (1),300.0,20.0,,0.8112,0.8669,0.6996
 805,OPLS3e,POPC (1),300.0,44.3,0.9747,0.8051,0.8422,0.7309
 814,OPLS4,POPC (1),300.0,45.0,0.9894,0.8,0.8361,0.7278
+894,CHARMM36m,SDPC (1),303.15,46.0,0.101,0.7986,0.7986,0.0
 804,OPLS4,POPC (1),300.0,12.0,,0.7984,0.85,0.6952
 728,CHARMM36-LJPME,DPPC (1),323.0,31.0,0.7403,0.7976,0.0,0.7976
+900,CHARMM36m,SDPC (1),303.15,48.0,0.0984,0.7939,0.7939,0.0
+899,CHARMM36m,SDPC (1),303.15,48.0,0.1003,0.7913,0.7913,0.0
+901,CHARMM36m,SDPC (1),303.15,46.0,0.0886,0.7898,0.7898,0.0
 802,OPLS4,POPC (1),300.0,7.5,,0.7734,0.8034,0.7135
 796,OPLS3e,POPC (1),300.0,5.0,,0.7709,0.7824,0.7478
-894,CHARMM36m,SDPC (1),303.15,46.0,0.101,0.7665,0.7665,0.0
-900,CHARMM36m,SDPC (1),303.15,48.0,0.0984,0.7619,0.7619,0.0
-899,CHARMM36m,SDPC (1),303.15,48.0,0.1003,0.7592,0.7592,0.0
-901,CHARMM36m,SDPC (1),303.15,46.0,0.0886,0.7577,0.7577,0.0
 830,C36_Slipids_Hybrid,POPC (1),298.0,50.0,0.3048,0.717,0.7447,0.6615
 817,OPLS4,POPC (1),300.0,5.0,,0.7092,0.722,0.6836
 658,MacRog,POPC (1),298.15,50.0,0.3818,0.6963,0.707,0.6749
@@ -43,6 +43,8 @@ ID,FF,composition,T,Hydration,Q_FF,Q_OP,Q_OP_tails,Q_OP_heads
 813,OPLS4,DMPC (1),314.0,45.0,,0.5752,0.5337,0.6583
 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
+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
 747,Charmm-Drude polarizable,POPE (1),308.0,32.0,0.9467,0.5614,0.6934,0.2974
@@ -62,8 +64,6 @@ ID,FF,composition,T,Hydration,Q_FF,Q_OP,Q_OP_tails,Q_OP_heads
 497,Berger,POPC (1),298.0,57.0,0.0717,0.4474,0.6641,0.0138
 115,Berger,POPC (1),300.0,40.4,0.1027,0.4446,0.6645,0.0048
 707,Lipid17,CHOL:POPC (7:8),298.15,50.0,0.0,0.4431,0.4592,0.1541
-904,CHARMM36m,SD5PC (1),303.15,48.0,,0.4258,0.2129,0.0
-905,CHARMM36m,SD5PC (1),303.15,48.0,,0.4232,0.2116,0.0
 558,CHARMM36,POPC (1),300.0,38.2,0.0455,0.423,0.2948,0.6795
 701,CHARMM36,POPC (1),298.15,50.0,0.0604,0.4213,0.2892,0.6856
 164,CHARMM36,POPC (1),300.0,44.4,0.0484,0.4177,0.2896,0.6738

Ranking/SD5PC_ranking.csv

@@ -1,3 +1,3 @@
 ID,FF,composition,T,Hydration,Q_FF,Q_OP,Q_OP_tails,Q_OP_heads
-904,CHARMM36m,SD5PC (1),303.15,48.0,,0.4258,0.4258,
-905,CHARMM36m,SD5PC (1),303.15,48.0,,0.4232,0.4232,
+904,CHARMM36m,SD5PC (1),303.15,48.0,,0.5678,0.5678,
+905,CHARMM36m,SD5PC (1),303.15,48.0,,0.5645,0.5645,

Ranking/SDPC_ranking.csv

@@ -1,5 +1,5 @@
 ID,FF,composition,T,Hydration,Q_FF,Q_OP,Q_OP_tails,Q_OP_heads
-894,CHARMM36m,SDPC (1),303.15,46.0,0.101,0.7665,0.7666,
-900,CHARMM36m,SDPC (1),303.15,48.0,0.0984,0.7619,0.7619,
-899,CHARMM36m,SDPC (1),303.15,48.0,0.1003,0.7592,0.7592,
-901,CHARMM36m,SDPC (1),303.15,46.0,0.0886,0.7577,0.7577,
+894,CHARMM36m,SDPC (1),303.15,46.0,0.101,0.7986,0.7986,
+900,CHARMM36m,SDPC (1),303.15,48.0,0.0984,0.7939,0.7939,
+899,CHARMM36m,SDPC (1),303.15,48.0,0.1003,0.7913,0.7912,
+901,CHARMM36m,SDPC (1),303.15,46.0,0.0886,0.7898,0.7897,

Simulations/2bf/d08/2bfd08600cb8d901fe9576d6a57b8d107730ae39/2bfd08600cb8d901fe9576d6a57b8d107730ae39/SD5PC_FragmentQuality.json

@@ -1 +1 @@
-{"headgroup": NaN, "sn-1": NaN, "sn-2": 0.4258, "total": 0.4258}
+{"headgroup": NaN, "sn-1": NaN, "sn-2": 0.5678, "total": 0.5678}

Simulations/2bf/d08/2bfd08600cb8d901fe9576d6a57b8d107730ae39/2bfd08600cb8d901fe9576d6a57b8d107730ae39/SD5PC_OrderParameters_quality.json

@@ -40,24 +40,17 @@
         "M_G2C10_M M_G2C10H1_M": 0.0174,
         "M_G2C10_M M_G2C10H2_M": 0.0194,
         "M_G2C11_M M_G2C11H1_M": 0.9791,
-        "M_G2C11_M M_G2C11H2_M": NaN,
         "M_G2C12_M M_G2C12H1_M": 0.9807,
-        "M_G2C12_M M_G2C12H2_M": NaN,
         "M_G2C13_M M_G2C13H1_M": 0.0373,
         "M_G2C13_M M_G2C13H2_M": 0.0868,
         "M_G2C14_M M_G2C14H1_M": 0.9804,
-        "M_G2C14_M M_G2C14H2_M": NaN,
         "M_G2C15_M M_G2C15H1_M": 0.9838,
-        "M_G2C15_M M_G2C15H2_M": NaN,
         "M_G2C16_M M_G2C16H1_M": 0.9853,
         "M_G2C16_M M_G2C16H2_M": 0.9848,
         "M_G2C17_M M_G2C17H1_M": 0.1181,
-        "M_G2C17_M M_G2C17H2_M": NaN,
         "M_G2C18_M M_G2C18H1_M": 0.9812,
-        "M_G2C18_M M_G2C18H2_M": NaN,
         "M_G2C19_M M_G2C19H1_M": 0.9802,
         "M_G2C19_M M_G2C19H2_M": 0.9804,
-        "M_G2C19_M M_G2C19H3_M": NaN,
         "M_G2C20_M M_G2C20H1_M": 0.9012,
         "M_G2C20_M M_G2C20H2_M": 0.9368,
         "M_G2C21_M M_G2C21H1_M": 0.0172,
@@ -67,20 +60,16 @@
         "M_G2C23_M M_G2C23H1_M": 0.9922,
         "M_G2C23_M M_G2C23H2_M": 0.9932,
         "M_G2C23_M M_G2C23H3_M": 0.9927,
-        "M_G2C3_M M_G2C3H1_M": 0.0026,
+        "M_G2C3_M M_G2C3H1_M": 0.0079,
         "M_G2C3_M M_G2C3H2_M": 0.009,
         "M_G2C4_M M_G2C4H1_M": 0.8886,
         "M_G2C4_M M_G2C4H2_M": 0.9296,
         "M_G2C5_M M_G2C5H1_M": 0.9678,
-        "M_G2C5_M M_G2C5H2_M": NaN,
         "M_G2C6_M M_G2C6H1_M": 0.0019,
-        "M_G2C6_M M_G2C6H2_M": NaN,
         "M_G2C7_M M_G2C7H1_M": 0.9663,
         "M_G2C7_M M_G2C7H2_M": 0.9638,
         "M_G2C8_M M_G2C8H1_M": 0.0163,
-        "M_G2C8_M M_G2C8H2_M": NaN,
         "M_G2C9_M M_G2C9H1_M": 0.0157,
-        "M_G2C9_M M_G2C9H2_M": NaN,
         "M_G2_M M_G2H1_M": NaN,
         "M_G3C4_M M_G3C4H1_M": NaN,
         "M_G3C4_M M_G3C4H2_M": NaN,

Simulations/2bf/d08/2bfd08600cb8d901fe9576d6a57b8d107730ae39/2bfd08600cb8d901fe9576d6a57b8d107730ae39/SYSTEM_quality.json

@@ -1 +1 @@
-{"headgroup": 0.0, "tails": 0.2129, "total": 0.4258}
+{"headgroup": 0.0, "tails": 0.2839, "total": 0.5678}

Simulations/4f2/f97/4f2f97602e1387ad95b967b2d6fb04b353817f17/4f2f97602e1387ad95b967b2d6fb04b353817f17/SDPC_FragmentQuality.json

@@ -1 +1 @@
-{"headgroup": NaN, "sn-1": 0.8922, "sn-2": 0.6232, "total": 0.7577}
+{"headgroup": NaN, "sn-1": 0.8922, "sn-2": 0.6873, "total": 0.7898}

Simulations/4f2/f97/4f2f97602e1387ad95b967b2d6fb04b353817f17/4f2f97602e1387ad95b967b2d6fb04b353817f17/SDPC_OrderParameters_quality.json

@@ -56,8 +56,8 @@
         "M_G2C22_M M_G2C22H1_M": 0.9922,
         "M_G2C22_M M_G2C22H2_M": 0.9919,
         "M_G2C23_M M_G2C23H1_M": 0.9932,
-        "M_G2C23_M M_G2C23H2_M": NaN,
-        "M_G2C23_M M_G2C23H3_M": NaN,
+        "M_G2C23_M M_G2C23H2_M": 0.9928,
+        "M_G2C23_M M_G2C23H3_M": 0.9927,
         "M_G2C3_M M_G2C3H1_M": 0.0023,
         "M_G2C3_M M_G2C3H2_M": 0.0068,
         "M_G2C4_M M_G2C4H1_M": 0.0098,

Simulations/4f2/f97/4f2f97602e1387ad95b967b2d6fb04b353817f17/4f2f97602e1387ad95b967b2d6fb04b353817f17/SYSTEM_quality.json

@@ -1 +1 @@
-{"headgroup": 0.0, "tails": 0.7577, "total": 0.7577}
+{"headgroup": 0.0, "tails": 0.7898, "total": 0.7898}