Merge pull request #460 from NMRLipids/analysis/update-sims-222-7f2ffca985c790bdb8672c32d01a9b6112648bfa

Global simulation analysis after simulation addition

Author: comcon1

Ranking/FF_ranking.csv

@@ -22,8 +22,8 @@ ID,FF,composition,T,Hydration,Q_FF,Q_OP,Q_OP_tails,Q_OP_heads
 748,Charmm-Drude polarizable,POPC (1),303.0,31.1,0.9421,,,
 545,Poger GROMOS 53A6_L; Reaction Field for computing electrostatics,DPPC (1),323.0,45.6,0.9353,0.0566,0.0,0.0566
 666,Lipid17,CHOL:POPC (1:4),298.15,50.0,0.9275,,,
-338,Slipids,POPS (1),298.0,35.0,0.9223,0.1626,0.1717,0.1444
 443,"ECC-lipids, SPC water model, ECC-ions",POPS (1),298.0,50.0,0.9223,0.4953,0.6622,0.1614
+338,Slipids,POPS (1),298.0,35.0,0.9223,0.1626,0.1717,0.1444
 400,GROMOS-CKP,POPE (1),310.0,50.0,0.9186,0.4566,0.5374,0.2949
 38,Orange,POPC (1),298.0,40.0,0.9079,0.2557,0.3691,0.0287
 103,ECC-lipids,POPC (1),313.0,50.0,0.9053,,,
@@ -139,16 +139,20 @@ 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,,,
 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
 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
 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,,,
 497,Berger,POPC (1),298.0,57.0,0.0717,0.4474,0.6641,0.0138
 502,Berger,POPS (1),298.0,35.0,0.0695,0.0593,0.0246,0.1288
+919,CHARMM36/LJ-PME,DLPC (1),333.0,43.1,0.0667,,,
+917,CHARMM36/LJ-PME,DLPC (1),323.0,43.1,0.0662,,,
 701,CHARMM36,POPC (1),298.15,50.0,0.0604,0.4213,0.2892,0.6856
 426,CHARMM36,CHOL:POPC (1:8),298.15,50.0,0.0511,,,
 164,CHARMM36,POPC (1),300.0,44.4,0.0484,0.4177,0.2896,0.6738
@@ -177,24 +181,24 @@ ID,FF,composition,T,Hydration,Q_FF,Q_OP,Q_OP_tails,Q_OP_heads
 679,MacRog,CHOL:POPC (5:8),298.15,50.0,0.0015,,,
 72,CHARMM36,CHOL:POPC (1:4),298.15,50.0,0.0014,,,
 82,slipids,CHOL:POPC (1:1),298.0,39.7,0.0014,0.4174,0.3907,0.1765
-716,MacRog,CHOL:POPC (5:8),298.15,50.0,0.0007,,,
-832,FF-development,POPC (1),300.0,40.0,0.0007,0.2767,0.1768,0.4766
 550,CHARMM36,CHOL:POPC (5:8),298.15,50.0,0.0007,,,
+832,FF-development,POPC (1),300.0,40.0,0.0007,0.2767,0.1768,0.4766
+716,MacRog,CHOL:POPC (5:8),298.15,50.0,0.0007,,,
 525,CHARMM36,CHOL:POPC (1:4),298.15,50.0,0.0006,,,
 275,CHARMM36,CHOL:POPC (5:8),298.15,50.0,0.0004,,,
 703,Slipids,CHOL:POPC (7:8),298.15,50.0,0.0003,0.3257,0.2892,0.1583
-682,Slipids,CHOL:POPC (7:8),298.15,50.0,0.0003,0.3653,0.334,0.1681
-698,MacRog,CHOL:POPC (5:8),298.15,50.0,0.0003,,,
 712,Slipids,CHOL:POPC (7:8),298.15,50.0,0.0003,0.36,0.3283,0.1671
+698,MacRog,CHOL:POPC (5:8),298.15,50.0,0.0003,,,
+682,Slipids,CHOL:POPC (7:8),298.15,50.0,0.0003,0.3653,0.334,0.1681
 620,CHARMM36,CHOL:POPC (5:8),298.15,50.0,0.0003,,,
 792,OpenFF,POPC (1),300.0,39.1,0.0002,0.5635,0.5485,0.5935
-704,MacRog,CHOL:POPC (7:8),298.15,50.0,0.0001,0.218,0.1541,0.175
 836,FF-development,POPC (1),300.0,40.0,0.0001,0.3347,0.4433,0.1176
-714,Lipid17,CHOL:POPC (7:8),298.15,50.0,0.0,0.4714,0.4903,0.1653
+704,MacRog,CHOL:POPC (7:8),298.15,50.0,0.0001,0.218,0.1541,0.175
+166,CHARMM36,CHOL:POPC (7:8),298.15,50.0,0.0,0.3354,0.2842,0.184
+834,Sage2.2.0 Espaloma Charges,POPC (1),300.0,40.0,0.0,0.3115,0.1992,0.5361
 765,Charmm36,SM16 (1),328.15,45.0,0.0,0.3412,0.3412,0.0
+714,Lipid17,CHOL:POPC (7:8),298.15,50.0,0.0,0.4714,0.4903,0.1653
 699,MacRog,CHOL:POPC (7:8),298.15,50.0,0.0,0.2997,0.2274,0.1863
-834,Sage2.2.0 Espaloma Charges,POPC (1),300.0,40.0,0.0,0.3115,0.1992,0.5361
-166,CHARMM36,CHOL:POPC (7:8),298.15,50.0,0.0,0.3354,0.2842,0.184
 828,Sage 2.2.1,POPC (1),300.0,40.0,0.0,0.3899,0.3101,0.5495
 543,CHARMM36,CHOL:POPC (7:8),298.15,50.0,0.0,0.3336,0.2788,0.1866
 835,FF-development,POPC (1),300.0,40.0,0.0,0.1023,0.0058,0.2953

Simulations/077/21a/07721a49841b52e375700f4828e36ddfdf4b00dd/27b4b185112cb3cfc6744dc11e0fbfb4430ecefb/FormFactorQuality.json

@@ -0,0 +1 @@
+[0.1067, 96.624]

Simulations/077/21a/07721a49841b52e375700f4828e36ddfdf4b00dd/27b4b185112cb3cfc6744dc11e0fbfb4430ecefb/README.yaml

@@ -31,4 +31,9 @@ TRJLENGTH: 100010.0
 NUMBER_OF_ATOMS: 23542
 DATEOFRUNNING: 02/08/2026
 TYPEOFSYSTEM: lipid bilayer
+EXPERIMENT:
+  ORDERPARAMETER:
+    DLPC: []
+  FORMFACTOR:
+  - 10.1016/j.bbamem.2011.07.022/9
 ID: 920

Simulations/430/089/430089b8f67afdbce1c26510edb3772a4f3c43bf/a98ab4e14794c70e9a03e1f8d56b7e95106cf209/FormFactorQuality.json

@@ -0,0 +1 @@
+[0.0662, 98.7463]

Simulations/430/089/430089b8f67afdbce1c26510edb3772a4f3c43bf/a98ab4e14794c70e9a03e1f8d56b7e95106cf209/README.yaml

@@ -32,3 +32,8 @@ NUMBER_OF_ATOMS: 23542
 DATEOFRUNNING: 02/08/2026
 TYPEOFSYSTEM: lipid bilayer
 ID: 917
+EXPERIMENT:
+  ORDERPARAMETER:
+    DLPC: []
+  FORMFACTOR:
+  - 10.1016/j.bbamem.2011.07.022/8

Simulations/5e7/2ac/5e72acc7ff399b442eb8b3c91674eba84b565717/5fec48dbe05fbba1839f411983a53629f1de4bd4/FormFactorQuality.json

@@ -0,0 +1 @@
+[0.0667, 99.4555]

Simulations/5e7/2ac/5e72acc7ff399b442eb8b3c91674eba84b565717/5fec48dbe05fbba1839f411983a53629f1de4bd4/README.yaml

@@ -32,3 +32,8 @@ NUMBER_OF_ATOMS: 23542
 DATEOFRUNNING: 02/08/2026
 TYPEOFSYSTEM: lipid bilayer
 ID: 919
+EXPERIMENT:
+  ORDERPARAMETER:
+    DLPC: []
+  FORMFACTOR:
+  - 10.1016/j.bbamem.2011.07.022/9

Simulations/ede/d7e/eded7ed13c37c4bd48c9a54311bf6d8d06e84a45/7aea0e32c53c370eb8e02dc5ec744153f00c63d5/FormFactorQuality.json

@@ -0,0 +1 @@
+[0.0823, 101.0177]

Simulations/ede/d7e/eded7ed13c37c4bd48c9a54311bf6d8d06e84a45/7aea0e32c53c370eb8e02dc5ec744153f00c63d5/README.yaml

@@ -32,3 +32,8 @@ NUMBER_OF_ATOMS: 23542
 DATEOFRUNNING: 02/08/2026
 TYPEOFSYSTEM: lipid bilayer
 ID: 918
+EXPERIMENT:
+  ORDERPARAMETER:
+    DLPC: []
+  FORMFACTOR:
+  - 10.1016/j.bbamem.2011.07.022/8