Run global analysis methods on simulations (Automated)

Author: github-actions[bot]

Ranking/DPPC_ranking.csv

@@ -1,15 +1,15 @@
 ID,FF,composition,T,Hydration,Q_FF,Q_OP,Q_OP_tails,Q_OP_heads
-728,CHARMM36-LJPME,DPPC (1),323.0,31.0,0.7403,0.7092,,0.7092
-463,Slipids,DPPC (1),323.0,30.0,0.5802,0.6368,,0.6368
-319,CHARMM36,DPPC (1),323.0,30.4,0.3746,0.5591,,0.5591
-911,CHARMM36,DPPC (1),322.0,41.1,0.2489,0.5566,,0.5566
-390,GAFFlipid,DPPC (1),323.0,30.5,0.3819,0.5392,,0.5392
+728,CHARMM36-LJPME,DPPC (1),323.0,31.0,0.7403,0.7976,,0.7976
+463,Slipids,DPPC (1),323.0,30.0,0.5802,0.6369,,0.6369
+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
 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
-365,Poger GROMOS 53A6_L,DPPC (1),323.0,45.6,0.9644,0.0589,,0.0589
-593,Poger GROMOS 53A6_L,DPPC (1),323.0,45.6,0.9712,0.0247,,0.0247
-545,Poger GROMOS 53A6_L; Reaction Field for computing electrostatics,DPPC (1),323.0,45.6,0.9353,0.0222,,0.0222
-267,Poger GROMOS 53A6_L; Reaction Field for computing electrostatics,DPPC (1),323.0,45.6,0.9752,0.0126,,0.0126
-41,Berger-DPPC-98,DPPC (1),323.0,40.0,0.6449,0.0052,,0.0052
-472,OPLSAA-compatible Berger-DPPC-06,DPPC (1),323.0,40.0,0.3529,0.0039,,0.0039
+365,Poger GROMOS 53A6_L,DPPC (1),323.0,45.6,0.9644,0.0759,,0.0759
+545,Poger GROMOS 53A6_L; Reaction Field for computing electrostatics,DPPC (1),323.0,45.6,0.9353,0.0566,,0.0566
+267,Poger GROMOS 53A6_L; Reaction Field for computing electrostatics,DPPC (1),323.0,45.6,0.9752,0.047,,0.047
+593,Poger GROMOS 53A6_L,DPPC (1),323.0,45.6,0.9712,0.043,,0.043
+472,OPLSAA-compatible Berger-DPPC-06,DPPC (1),323.0,40.0,0.3529,0.0137,,0.0137
+41,Berger-DPPC-98,DPPC (1),323.0,40.0,0.6449,0.0105,,0.0105

Ranking/FF_ranking.csv

@@ -9,21 +9,21 @@ ID,FF,composition,T,Hydration,Q_FF,Q_OP,Q_OP_tails,Q_OP_heads
 662,Lipid17,CHOL:POPC (1:4),298.15,50.0,0.9918,,,
 814,OPLS4,POPC (1),300.0,45.0,0.9894,0.8,0.8361,0.7278
 591,Slipids2020,POPC (1),303.0,40.0,0.9881,,,
-267,Poger GROMOS 53A6_L; Reaction Field for computing electrostatics,DPPC (1),323.0,45.6,0.9752,0.0126,0.0,0.0126
+267,Poger GROMOS 53A6_L; Reaction Field for computing electrostatics,DPPC (1),323.0,45.6,0.9752,0.047,0.0,0.047
 805,OPLS3e,POPC (1),300.0,44.3,0.9747,0.8051,0.8422,0.7309
 750,Charmm-Drude polarizable2023,POPE (1),308.0,32.0,0.9718,0.543,0.6667,0.2956
-593,Poger GROMOS 53A6_L,DPPC (1),323.0,45.6,0.9712,0.0247,0.0,0.0247
-365,Poger GROMOS 53A6_L,DPPC (1),323.0,45.6,0.9644,0.0589,0.0,0.0589
+593,Poger GROMOS 53A6_L,DPPC (1),323.0,45.6,0.9712,0.043,0.0,0.043
+365,Poger GROMOS 53A6_L,DPPC (1),323.0,45.6,0.9644,0.0759,0.0,0.0759
 529,Slipids,POPS (1),298.0,35.0,0.9591,0.1794,0.2129,0.1125
 233,CHARMM36-UA,POPE (1),310.0,45.4,0.9536,0.319,0.3421,0.2728
 352,CHARMM36-UA,POPE (1),310.0,45.4,0.9529,0.3161,0.3144,0.3195
 667,Lipid17,CHOL:POPC (1:4),298.15,50.0,0.9516,,,
 747,Charmm-Drude polarizable,POPE (1),308.0,32.0,0.9467,0.5614,0.6934,0.2974
 748,Charmm-Drude polarizable,POPC (1),303.0,31.1,0.9421,,,
-545,Poger GROMOS 53A6_L; Reaction Field for computing electrostatics,DPPC (1),323.0,45.6,0.9353,0.0222,0.0,0.0222
+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,,,
@@ -53,7 +53,7 @@ ID,FF,composition,T,Hydration,Q_FF,Q_OP,Q_OP_tails,Q_OP_heads
 696,Slipids,POPC (1),298.15,50.0,0.7477,0.6426,0.669,0.5897
 665,MacRog,CHOL:POPC (1:8),298.15,50.0,0.7474,,,
 462,CHARMM36,POPC (1),303.0,40.0,0.7433,,,
-728,CHARMM36-LJPME,DPPC (1),323.0,31.0,0.7403,0.7092,0.0,0.7092
+728,CHARMM36-LJPME,DPPC (1),323.0,31.0,0.7403,0.7976,0.0,0.7976
 521,Lipid17 and ff99 ions,POPS (1),298.0,50.0,0.7368,0.1692,0.1856,0.1364
 663,Lipid17,CHOL:POPC (1:8),298.15,50.0,0.7302,,,
 224,CHARMM36,POPC (1),303.0,31.6,0.7295,,,
@@ -73,13 +73,13 @@ ID,FF,composition,T,Hydration,Q_FF,Q_OP,Q_OP_tails,Q_OP_heads
 541,CHARMM36,POPC (1),303.0,31.6,0.6709,,,
 301,CHARMM36,POPC (1),303.0,40.0,0.6697,,,
 697,Slipids,CHOL:POPC (1:8),298.15,50.0,0.6687,,,
-41,Berger-DPPC-98,DPPC (1),323.0,40.0,0.6449,0.0052,0.0,0.0052
+41,Berger-DPPC-98,DPPC (1),323.0,40.0,0.6449,0.0105,0.0,0.0105
 501,Berger,DMPC (1),323.0,39.8,0.6407,,,
 563,CHARMM36,POPC (1),303.15,40.0,0.6362,,,
 695,MacRog,CHOL:POPC (1:8),298.15,50.0,0.6244,,,
 144,"CHARMM36 (center of mass removed independently for upper leaflet, lower leaflet and water+ions)",POPC (1),303.0,31.1,0.6184,,,
 708,Slipids,POPC (1),298.15,50.0,0.581,0.5997,0.6177,0.5637
-463,Slipids,DPPC (1),323.0,30.0,0.5802,0.6368,0.0,0.6368
+463,Slipids,DPPC (1),323.0,30.0,0.5802,0.6369,0.0,0.6369
 910,CHARMM36,DMPC (1),303.15,34.0,0.571,0.1556,0.0791,0.1532
 681,Slipids,CHOL:POPC (1:8),298.15,50.0,0.5617,,,
 612,CHARMM36,POPC (1),303.0,40.0,0.5568,,,
@@ -98,14 +98,14 @@ ID,FF,composition,T,Hydration,Q_FF,Q_OP,Q_OP_tails,Q_OP_heads
 675,MacRog,POPC (1),298.15,50.0,0.4311,0.659,0.6605,0.6558
 702,MacRog,CHOL:POPC (1:4),298.15,50.0,0.4304,,,
 533,CHARMM36,POPC (1),303.0,31.1,0.4256,,,
-390,GAFFlipid,DPPC (1),323.0,30.5,0.3819,0.5392,0.0,0.5392
+390,GAFFlipid,DPPC (1),323.0,30.5,0.3819,0.5881,0.0,0.5881
 658,MacRog,POPC (1),298.15,50.0,0.3818,0.6963,0.707,0.6749
-319,CHARMM36,DPPC (1),323.0,30.4,0.3746,0.5591,0.0,0.5591
+319,CHARMM36,DPPC (1),323.0,30.4,0.3746,0.5944,0.0,0.5944
 664,Slipids,POPC (1),298.15,50.0,0.3707,0.5565,0.5601,0.5492
 171,"CHARMM36 (center of mass removed independently for upper leaflet, lower leaflet and water+ions)",DPPC (1),325.0,40.0,0.368,,,
 199,"CHARMM36 (center of mass removed independently for upper leaflet, lower leaflet and water+ions)",DPPC (1),325.0,30.4,0.3635,,,
 512,CHARMM36,POPC (1),313.0,45.0,0.3542,,,
-472,OPLSAA-compatible Berger-DPPC-06,DPPC (1),323.0,40.0,0.3529,0.0039,0.0,0.0039
+472,OPLSAA-compatible Berger-DPPC-06,DPPC (1),323.0,40.0,0.3529,0.0137,0.0,0.0137
 195,Lipid17,POPE (1),310.0,50.0,0.3519,0.1568,0.1926,0.085
 438,CHARMM36,DPPC (1),325.0,40.0,0.346,,,
 43,ECC-lipids,POPC (1),300.0,50.0,0.3325,0.4675,0.3767,0.649
@@ -120,7 +120,7 @@ ID,FF,composition,T,Hydration,Q_FF,Q_OP,Q_OP_tails,Q_OP_heads
 42,CHARMM36,DMPC (1),333.15,50.0,0.2743,,,
 30,Lipid14 with Verlet scheme,POPC (1),298.15,40.0,0.2666,0.3666,0.26,0.5799
 5,CHARMM36,POPS (1),298.0,35.0,0.2602,0.1332,0.069,0.2618
-911,CHARMM36,DPPC (1),322.0,41.1,0.2489,0.5566,0.0,0.5566
+911,CHARMM36,DPPC (1),322.0,41.1,0.2489,0.5992,0.0,0.5992
 510,CHARMM36,DMPC (1),333.15,50.0,0.2402,,,
 691,Slipids,CHOL:POPC (1:4),298.15,50.0,0.2347,,,
 254,CHARMM36,DPPC (1),333.15,50.0,0.2253,0.1645,0.0,0.1645
@@ -171,32 +171,32 @@ ID,FF,composition,T,Hydration,Q_FF,Q_OP,Q_OP_tails,Q_OP_heads
 833,FF-development,POPC (1),300.0,40.0,0.0029,0.2948,0.1773,0.5299
 761,OpenFF,POPC (1),300.0,39.1,0.0019,0.568,0.5584,0.5872
 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,,,
-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
+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,,,
 525,CHARMM36,CHOL:POPC (1:4),298.15,50.0,0.0006,,,
 275,CHARMM36,CHOL:POPC (5:8),298.15,50.0,0.0004,,,
+712,Slipids,CHOL:POPC (7:8),298.15,50.0,0.0003,0.36,0.3283,0.1671
+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,,,
 620,CHARMM36,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
-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
-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
+765,Charmm36,SM16 (1),328.15,45.0,0.0,0.3412,0.3412,0.0
 699,MacRog,CHOL:POPC (7:8),298.15,50.0,0.0,0.2997,0.2274,0.1863
-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
+834,Sage2.2.0 Espaloma Charges,POPC (1),300.0,40.0,0.0,0.3115,0.1992,0.5361
 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
+835,FF-development,POPC (1),300.0,40.0,0.0,0.1023,0.0058,0.2953
+166,CHARMM36,CHOL:POPC (7:8),298.15,50.0,0.0,0.3354,0.2842,0.184
 543,CHARMM36,CHOL:POPC (7:8),298.15,50.0,0.0,0.3336,0.2788,0.1866
+717,Lipid17,CHOL:POPC (7:8),298.15,50.0,0.0,0.4908,0.515,0.1699
+91,CHARMM36,CHOL:POPC (7:8),298.15,50.0,0.0,0.3211,0.2694,0.1776
 731,Charmm-Drude,POPE (1),310.0,35.0,0.0,0.2249,0.3077,0.0593
-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
+671,MacRog,CHOL:POPC (7:8),298.15,50.0,0.0,0.3119,0.2321,0.196
+838,Parsley 1.3.1,POPC (1),300.0,40.0,0.0,0.183,0.0182,0.5127

Ranking/OP_ranking.csv

@@ -4,14 +4,14 @@ ID,FF,composition,T,Hydration,Q_FF,Q_OP,Q_OP_tails,Q_OP_heads
 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
 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
 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
-728,CHARMM36-LJPME,DPPC (1),323.0,31.0,0.7403,0.7092,0.0,0.7092
 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
 617,Slipids,POPC (1),298.0,46.8,0.7597,0.6921,0.7281,0.6203
@@ -28,28 +28,28 @@ ID,FF,composition,T,Hydration,Q_FF,Q_OP,Q_OP_tails,Q_OP_heads
 606,MacRog,POPC (1),298.0,20.0,,0.6434,0.6602,0.6098
 696,Slipids,POPC (1),298.15,50.0,0.7477,0.6426,0.669,0.5897
 831,C36_Slipids_Hybrid,POPC (1),298.0,50.0,0.2142,0.6389,0.6286,0.6595
-463,Slipids,DPPC (1),323.0,30.0,0.5802,0.6368,0.0,0.6368
+463,Slipids,DPPC (1),323.0,30.0,0.5802,0.6369,0.0,0.6369
 810,OPLS4,DMPC (1),314.0,10.0,,0.6279,0.5503,0.7831
 811,OPLS4,DMPC (1),314.0,5.0,,0.6233,0.589,0.6917
 47,CHARMM36,DOPC (1),303.15,50.0,0.4967,0.6186,0.607,0.6416
 708,Slipids,POPC (1),298.15,50.0,0.581,0.5997,0.6177,0.5637
+911,CHARMM36,DPPC (1),322.0,41.1,0.2489,0.5992,0.0,0.5992
 63,MacRog,POPC (1),298.0,50.0,0.4335,0.5974,0.5853,0.6216
+319,CHARMM36,DPPC (1),323.0,30.4,0.3746,0.5944,0.0,0.5944
 551,CHARMM36,DOPC (1),303.15,50.0,0.4823,0.5898,0.5656,0.6381
 797,OpenFF,POPC (1),300.0,40.0,0.1238,0.5887,0.5704,0.6252
+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
 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
-319,CHARMM36,DPPC (1),323.0,30.4,0.3746,0.5591,0.0,0.5591
-911,CHARMM36,DPPC (1),322.0,41.1,0.2489,0.5566,0.0,0.5566
 664,Slipids,POPC (1),298.15,50.0,0.3707,0.5565,0.5601,0.5492
 316,CHARMM36,DOPC (1),303.15,50.0,0.4512,0.5558,0.5112,0.6449
 573,ECC-lipids,POPC (1),300.0,50.0,0.5511,0.5506,0.4977,0.6565
 750,Charmm-Drude polarizable2023,POPE (1),308.0,32.0,0.9718,0.543,0.6667,0.2956
-390,GAFFlipid,DPPC (1),323.0,30.5,0.3819,0.5392,0.0,0.5392
 751,Charmm-Drude polarizable2023,POPE (1),308.0,32.0,0.9964,0.5239,0.6437,0.2844
 829,Sage 2.2.1,POPC (1),300.0,40.0,0.0089,0.5107,0.7091,0.114
 443,"ECC-lipids, SPC water model, ECC-ions",POPS (1),298.0,50.0,0.9223,0.4953,0.6622,0.1614
@@ -132,21 +132,21 @@ ID,FF,composition,T,Hydration,Q_FF,Q_OP,Q_OP_tails,Q_OP_heads
 842,PROSECCO,POPS (1),298.0,40.0,0.2835,0.097,0.021,0.2491
 106,CHARMM36,POPS (1),298.0,35.0,0.0911,0.0849,0.0389,0.177
 206,Berger and Modified Höltje model for cholesterol,CHOL:POPC (11:21),298.0,53.1,0.8391,0.078,0.1009,0.0321
+365,Poger GROMOS 53A6_L,DPPC (1),323.0,45.6,0.9644,0.0759,0.0,0.0759
 882,OPLS-aa,POPE (1),310.0,40.0,0.123,0.065,0.0753,0.0445
 502,Berger,POPS (1),298.0,35.0,0.0695,0.0593,0.0246,0.1288
-365,Poger GROMOS 53A6_L,DPPC (1),323.0,45.6,0.9644,0.0589,0.0,0.0589
+545,Poger GROMOS 53A6_L; Reaction Field for computing electrostatics,DPPC (1),323.0,45.6,0.9353,0.0566,0.0,0.0566
 480,Berger,POPS (1),298.0,35.0,0.0827,0.0527,0.0251,0.1078
+267,Poger GROMOS 53A6_L; Reaction Field for computing electrostatics,DPPC (1),323.0,45.6,0.9752,0.047,0.0,0.047
+593,Poger GROMOS 53A6_L,DPPC (1),323.0,45.6,0.9712,0.043,0.0,0.043
 483,Lipid17 and Dang ions,POPS (1),298.0,50.0,0.119,0.042,0.0231,0.0799
 15,Berger and Modified Höltje model for cholesterol,CHOL:POPC (39:25),298.0,45.2,,0.0413,0.0541,0.0156
-593,Poger GROMOS 53A6_L,DPPC (1),323.0,45.6,0.9712,0.0247,0.0,0.0247
-545,Poger GROMOS 53A6_L; Reaction Field for computing electrostatics,DPPC (1),323.0,45.6,0.9353,0.0222,0.0,0.0222
-267,Poger GROMOS 53A6_L; Reaction Field for computing electrostatics,DPPC (1),323.0,45.6,0.9752,0.0126,0.0,0.0126
-41,Berger-DPPC-98,DPPC (1),323.0,40.0,0.6449,0.0052,0.0,0.0052
-472,OPLSAA-compatible Berger-DPPC-06,DPPC (1),323.0,40.0,0.3529,0.0039,0.0,0.0039
+472,OPLSAA-compatible Berger-DPPC-06,DPPC (1),323.0,40.0,0.3529,0.0137,0.0,0.0137
+41,Berger-DPPC-98,DPPC (1),323.0,40.0,0.6449,0.0105,0.0,0.0105
 58,CHARMM36,POPC:POPG (175:44),298.0,60.0,,0.0002,0.0,0.0002
 307,Slipids,POPC:POPG (1:1),298.0,50.0,,0.0002,0.0,0.0002
 503,Lipid17,POPC:POPG (1:1),298.0,105.2,,0.0002,0.0,0.0002
-592,CHARMM36,POPC:POPG (1:1),298.0,105.0,,0.0001,0.0,0.0001
 146,lipid17ecc,POPC:POPG (1:1),298.0,99.6,,0.0001,0.0,0.0001
+592,CHARMM36,POPC:POPG (1:1),298.0,105.0,,0.0001,0.0,0.0001
 429,lipid17ecc,POPC:POPG (175:44),298.0,60.0,,0.0,0.0,0.0
 317,lipid17,POPC:POPG (175:44),298.0,60.0,,0.0,0.0,0.0

Simulations/06e/901/06e901200c6177b048a59247ca837bcc608758df/c243e0a0829f22a38f6d337b032db10fb366a4b0/DPPC_FragmentQuality.json

@@ -1 +1 @@
-{"sn-1": NaN, "sn-2": NaN, "headgroup": 0.5566, "total": 0.5566}
+{"sn-1": NaN, "sn-2": NaN, "headgroup": 0.5992, "total": 0.5992}

Simulations/06e/901/06e901200c6177b048a59247ca837bcc608758df/c243e0a0829f22a38f6d337b032db10fb366a4b0/DPPC_OrderParameters_quality.json

@@ -78,7 +78,7 @@
         "M_G3N6C3_M M_G3N6C3H1_M": 0.9272,
         "M_G3N6C3_M M_G3N6C3H2_M": 0.9155,
         "M_G3N6C3_M M_G3N6C3H3_M": 0.9251,
-        "M_G3_M M_G3H1_M": 0.0004,
-        "M_G3_M M_G3H2_M": 0.0003
+        "M_G3_M M_G3H1_M": 0.7303,
+        "M_G3_M M_G3H2_M": 0.0367
     }
 }

Simulations/06e/901/06e901200c6177b048a59247ca837bcc608758df/c243e0a0829f22a38f6d337b032db10fb366a4b0/SYSTEM_quality.json

@@ -1 +1 @@
-{"headgroup": 0.5566, "tails": 0.0, "total": 0.5566}
+{"headgroup": 0.5992, "tails": 0.0, "total": 0.5992}

Simulations/32c/024/32c024dc50b77087ae85be6a2c51ed2fa6e5b652/a075886a44f6708716f997ce30055cf4ee8261a0/DPPC_FragmentQuality.json

@@ -1 +1 @@
-{"sn-1": NaN, "sn-2": NaN, "headgroup": 0.0126, "total": 0.0126}
+{"sn-1": NaN, "sn-2": NaN, "headgroup": 0.047, "total": 0.047}

Simulations/32c/024/32c024dc50b77087ae85be6a2c51ed2fa6e5b652/a075886a44f6708716f997ce30055cf4ee8261a0/DPPC_OrderParameters_quality.json

@@ -72,7 +72,7 @@
         "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": 0.0004,
-        "M_G3_M M_G3H2_M": 0.0017
+        "M_G3_M M_G3H1_M": 0.609,
+        "M_G3_M M_G3H2_M": 0.0121
     }
 }

Simulations/32c/024/32c024dc50b77087ae85be6a2c51ed2fa6e5b652/a075886a44f6708716f997ce30055cf4ee8261a0/SYSTEM_quality.json

@@ -1 +1 @@
-{"headgroup": 0.0126, "tails": 0.0, "total": 0.0126}
+{"headgroup": 0.047, "tails": 0.0, "total": 0.047}

Simulations/483/c12/483c128ed18bf2038ea06f46aa4087d174bd7ec5/b974806c63403e6b666cfc8b0fbc2fc71bc1291f/DPPC_FragmentQuality.json

@@ -1 +1 @@
-{"sn-1": NaN, "sn-2": NaN, "headgroup": 0.6368, "total": 0.6368}
+{"sn-1": NaN, "sn-2": NaN, "headgroup": 0.6369, "total": 0.6369}