Run global analysis methods on simulations (Automated)

Author: github-actions[bot]

Ranking/DMPC_ranking.csv

@@ -7,4 +7,5 @@ ID,FF,composition,T,Hydration,Q_FF,Q_OP,Q_OP_tails,Q_OP_heads
 808,CHARMM36,DMPC (1),314.0,50.0,,0.2882,0.1043,0.6561
 789,Charmm36,DMPC (1),313.15,50.0,,0.2872,0.1149,0.6318
 788,Charmm36,DMPC (1),313.15,50.0,,0.2797,0.1208,0.5974
+912,Lipid21(AMBER),DMPC (1),303.15,34.0,0.8243,0.2165,0.2509,0.1821
 910,CHARMM36,DMPC (1),303.15,34.0,0.571,0.1556,0.1581,0.1532

Ranking/FF_ranking.csv

@@ -39,6 +39,7 @@ ID,FF,composition,T,Hydration,Q_FF,Q_OP,Q_OP_tails,Q_OP_heads
 473,"GROMOS-CKP, GROMOS NH3 charges and PME",POPS (1),298.0,35.0,0.8487,0.3746,0.4994,0.1252
 204,ECC-lipids,POPC (1),313.0,50.0,0.8408,,,
 206,Berger and Modified Höltje model for cholesterol,CHOL:POPC (11:21),298.0,53.1,0.8391,0.078,0.1009,0.0321
+912,Lipid21(AMBER),DMPC (1),303.15,34.0,0.8243,0.2165,0.1255,0.1821
 677,MacRog,CHOL:POPC (1:4),298.15,50.0,0.8223,,,
 752,Charmm-Drude polarizable2023,POPC (1),303.0,31.1,0.8172,,,
 749,Charmm-Drude polarizable,POPC (1),303.0,31.1,0.8059,,,
@@ -156,8 +157,8 @@ ID,FF,composition,T,Hydration,Q_FF,Q_OP,Q_OP_tails,Q_OP_heads
 673,Lipid17,CHOL:POPC (5:8),298.15,50.0,0.0189,,,
 694,Lipid17,CHOL:POPC (5:8),298.15,50.0,0.0179,,,
 678,CHARMM36,POPC (1),298.15,50.0,0.016,0.3912,0.2693,0.6351
-670,Slipids,CHOL:POPC (5:8),298.15,50.0,0.0147,,,
 903,CHARMM36m,PDPC (1),303.15,45.0,0.0147,,,
+670,Slipids,CHOL:POPC (5:8),298.15,50.0,0.0147,,,
 820,CHARMM36,SOPC (1),303.15,50.0,0.0138,,,
 668,Slipids,CHOL:POPC (5:8),298.15,50.0,0.0131,,,
 902,CHARMM36m,PDPC (1),303.15,45.0,0.0122,,,
@@ -172,30 +173,30 @@ 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,,,
 82,slipids,CHOL:POPC (1:1),298.0,39.7,0.0014,0.4174,0.3907,0.1765
 72,CHARMM36,CHOL:POPC (1:4),298.15,50.0,0.0014,,,
-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,,,
-682,Slipids,CHOL:POPC (7:8),298.15,50.0,0.0003,0.3653,0.334,0.1681
+703,Slipids,CHOL:POPC (7:8),298.15,50.0,0.0003,0.3257,0.2892,0.1583
 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
 620,CHARMM36,CHOL:POPC (5:8),298.15,50.0,0.0003,,,
-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
+712,Slipids,CHOL:POPC (7:8),298.15,50.0,0.0003,0.36,0.3283,0.1671
 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
-91,CHARMM36,CHOL:POPC (7:8),298.15,50.0,0.0,0.3211,0.2694,0.1776
-834,Sage2.2.0 Espaloma Charges,POPC (1),300.0,40.0,0.0,0.3115,0.1992,0.5361
 671,MacRog,CHOL:POPC (7:8),298.15,50.0,0.0,0.3119,0.2321,0.196
+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
+91,CHARMM36,CHOL:POPC (7:8),298.15,50.0,0.0,0.3211,0.2694,0.1776
 699,MacRog,CHOL:POPC (7:8),298.15,50.0,0.0,0.2997,0.2274,0.1863
-828,Sage 2.2.1,POPC (1),300.0,40.0,0.0,0.3899,0.3101,0.5495
-707,Lipid17,CHOL:POPC (7:8),298.15,50.0,0.0,0.4431,0.4592,0.1541
-543,CHARMM36,CHOL:POPC (7:8),298.15,50.0,0.0,0.3336,0.2788,0.1866
-765,Charmm36,SM16 (1),328.15,45.0,0.0,0.3412,0.3412,0.0
-166,CHARMM36,CHOL:POPC (7:8),298.15,50.0,0.0,0.3354,0.2842,0.184
 835,FF-development,POPC (1),300.0,40.0,0.0,0.1023,0.0058,0.2953
+717,Lipid17,CHOL:POPC (7:8),298.15,50.0,0.0,0.4908,0.515,0.1699
 838,Parsley 1.3.1,POPC (1),300.0,40.0,0.0,0.183,0.0182,0.5127
+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
 731,Charmm-Drude,POPE (1),310.0,35.0,0.0,0.2249,0.3077,0.0593
-717,Lipid17,CHOL:POPC (7:8),298.15,50.0,0.0,0.4908,0.515,0.1699
+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
+707,Lipid17,CHOL:POPC (7:8),298.15,50.0,0.0,0.4431,0.4592,0.1541

Ranking/OP_ranking.csv

@@ -38,8 +38,8 @@ 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
 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
-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
+761,OpenFF,POPC (1),300.0,39.1,0.0019,0.568,0.5584,0.5872
 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
@@ -107,6 +107,7 @@ ID,FF,composition,T,Hydration,Q_FF,Q_OP,Q_OP_tails,Q_OP_heads
 207,Slipids,POPG (1),298.0,37.0,,0.2318,0.2897,0.116
 731,Charmm-Drude,POPE (1),310.0,35.0,0.0,0.2249,0.3077,0.0593
 704,MacRog,CHOL:POPC (7:8),298.15,50.0,0.0001,0.218,0.1541,0.175
+912,Lipid21(AMBER),DMPC (1),303.15,34.0,0.8243,0.2165,0.1255,0.1821
 67,CHARMM36,POPE (1),310.0,50.0,0.3167,0.2142,0.0564,0.5297
 790,Charmm36,POPE (1),310.0,40.0,0.2055,0.1891,0.0974,0.3724
 422,Chiu Gromos,POPC (1),298.0,27.8,0.3149,0.1841,0.2395,0.0733

Simulations/f07/1aa/f071aa10d13d9eca665430308082317769f4172e/22e6c3544690d4405b6933bf77972a73009ae9ac/DMPC_FragmentQuality.json

@@ -0,0 +1 @@
+{"sn-1": 0.2509, "sn-2": NaN, "headgroup": 0.1821, "total": 0.2165}

Simulations/f07/1aa/f071aa10d13d9eca665430308082317769f4172e/22e6c3544690d4405b6933bf77972a73009ae9ac/DMPC_OrderParameters_quality.json

@@ -0,0 +1,76 @@
+{
+    "10.1021/acs.jacs.ja962951b/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": 0.9186,
+        "M_G1C13_M M_G1C13H2_M": 0.9165,
+        "M_G1C14_M M_G1C14H1_M": 0.9242,
+        "M_G1C14_M M_G1C14H2_M": 0.9299,
+        "M_G1C15_M M_G1C15H1_M": NaN,
+        "M_G1C15_M M_G1C15H2_M": NaN,
+        "M_G1C15_M M_G1C15H3_M": NaN,
+        "M_G1C3_M M_G1C3H1_M": 0.6932,
+        "M_G1C3_M M_G1C3H2_M": 0.7946,
+        "M_G1C4_M M_G1C4H1_M": 0.7574,
+        "M_G1C4_M M_G1C4H2_M": 0.8407,
+        "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": 0.0193,
+        "M_G1_M M_G1H2_M": 0.0121,
+        "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_G2C15_M M_G2C15H3_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": 0.2757,
+        "M_G3C4_M M_G3C4H1_M": 0.5498,
+        "M_G3C4_M M_G3C4H2_M": 0.1096,
+        "M_G3C5_M M_G3C5H1_M": 0.6269,
+        "M_G3C5_M M_G3C5H2_M": 0.5153,
+        "M_G3N6C1_M M_G3N6C1H1_M": NaN,
+        "M_G3N6C1_M M_G3N6C1H2_M": NaN,
+        "M_G3N6C1_M M_G3N6C1H3_M": NaN,
+        "M_G3N6C2_M M_G3N6C2H1_M": NaN,
+        "M_G3N6C2_M M_G3N6C2H2_M": NaN,
+        "M_G3N6C2_M M_G3N6C2H3_M": NaN,
+        "M_G3N6C3_M M_G3N6C3H1_M": NaN,
+        "M_G3N6C3_M M_G3N6C3H2_M": NaN,
+        "M_G3N6C3_M M_G3N6C3H3_M": NaN,
+        "M_G3_M M_G3H1_M": 0.5545,
+        "M_G3_M M_G3H2_M": 0.6149
+    }
+}

Simulations/f07/1aa/f071aa10d13d9eca665430308082317769f4172e/22e6c3544690d4405b6933bf77972a73009ae9ac/FormFactorQuality.json

@@ -0,0 +1 @@
+[0.8243, 114.3867]

Simulations/f07/1aa/f071aa10d13d9eca665430308082317769f4172e/22e6c3544690d4405b6933bf77972a73009ae9ac/README.yaml

@@ -38,3 +38,9 @@ NUMBER_OF_ATOMS: 8800
 DATEOFRUNNING: 12/06/2026
 TYPEOFSYSTEM: lipid bilayer
 ID: 912
+EXPERIMENT:
+  ORDERPARAMETER:
+    DMPC:
+    - 10.1021/acs.jacs.ja962951b/1
+  FORMFACTOR:
+  - 10.1016/j.bbamem.2011.07.022/18

Simulations/f07/1aa/f071aa10d13d9eca665430308082317769f4172e/22e6c3544690d4405b6933bf77972a73009ae9ac/SYSTEM_quality.json

@@ -0,0 +1 @@
+{"headgroup": 0.1821, "tails": 0.1255, "total": 0.2165}