github-actions · Sep 23, 2026
diff --git a/Ranking/DPPC_ranking.csv b/Ranking/DPPC_ranking.csv
@@ -1,6 +1,11 @@
 ID,FF,composition,T,Hydration,Q_FF,Q_OP,Q_OP_tails,Q_OP_heads
 728,CHARMM36-LJPME,DPPC (1),323.0,31.0,0.7403,0.7976,,0.7976
+935,prosECCo 75 paper related data,DPPC (1),324.0,45.0,0.4525,0.6585,,0.6585
+934,prosECCo 75 paper related data,DPPC (1),322.0,45.0,0.1789,0.6571,,0.6571
+931,prosECCo 75 paper related data,DPPC (1),323.0,45.0,0.4128,0.6561,,0.6561
 463,Slipids,DPPC (1),323.0,30.0,0.5802,0.6369,,0.6369
+936,prosECCo 75 paper related data,DPPC (1),321.0,45.0,0.0262,0.6337,,0.6337
+933,prosECCo 75 paper related data,DPPC (1),320.0,45.0,,0.6118,,0.6118
 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

diff --git a/Ranking/FF_ranking.csv b/Ranking/FF_ranking.csv
@@ -91,14 +91,17 @@ ID,FF,composition,T,Hydration,Q_FF,Q_OP,Q_OP_tails,Q_OP_heads
 47,CHARMM36,DOPC (1),303.15,50.0,0.4967,0.6186,0.607,0.6416
 674,MacRog,POPC (1),298.15,50.0,0.493,0.665,0.6968,0.6013
 551,CHARMM36,DOPC (1),303.15,50.0,0.4823,0.5898,0.5656,0.6381
+932,prosECCo 75 paper related data,DPPC (1),325.0,45.0,0.4703,,,
 457,MacRog,POPC (1),300.0,40.0,0.4673,0.6676,0.6858,0.6312
+935,prosECCo 75 paper related data,DPPC (1),324.0,45.0,0.4525,0.6585,0.0,0.6585
 316,CHARMM36,DOPC (1),303.15,50.0,0.4512,0.5558,0.5112,0.6449
 87,CHARMM36,DPPC (1),325.0,40.0,0.4412,,,
 63,MacRog,POPC (1),298.0,50.0,0.4335,0.5974,0.5853,0.6216
 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,,,
 915,CHARMM36/LJ-PME,DLPC (1),293.0,43.1,0.4148,,,
+931,prosECCo 75 paper related data,DPPC (1),323.0,45.0,0.4128,0.6561,0.0,0.6561
 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),323.0,30.4,0.3746,0.5944,0.0,0.5944
@@ -133,6 +136,7 @@ ID,FF,composition,T,Hydration,Q_FF,Q_OP,Q_OP_tails,Q_OP_heads
 790,Charmm36,POPE (1),310.0,40.0,0.2055,0.1891,0.0974,0.3724
 687,Slipids,CHOL:POPC (1:4),298.15,50.0,0.2024,,,
 914,CHARMM36/LJ-PME,DLPC (1),303.0,43.1,0.1916,,,
+934,prosECCo 75 paper related data,DPPC (1),322.0,45.0,0.1789,0.6571,0.0,0.6571
 27,CHARMM36,DPPC (1),333.15,50.0,0.1766,0.1136,0.0,0.1136
 299,Berger and Modified Höltje model for cholesterol,CHOL:POPC (1:1),298.0,80.6,0.1698,0.1702,0.1953,0.0083
 305,Berger and Modified Höltje model for cholesterol,CHOL:POPC (1:15),298.0,57.0,0.1603,0.3775,0.5603,0.0118
@@ -162,6 +166,7 @@ ID,FF,composition,T,Hydration,Q_FF,Q_OP,Q_OP_tails,Q_OP_heads
 202,GROMOS-CKP,POPC (1),298.0,50.0,0.0367,0.1282,0.1742,0.0362
 109,CHARMM36,CHOL:POPC (1:8),298.15,50.0,0.0337,,,
 837,FF-development,POPC (1),300.0,40.0,0.0324,0.5638,0.5676,0.5561
+936,prosECCo 75 paper related data,DPPC (1),321.0,45.0,0.0262,0.6337,0.0,0.6337
 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
@@ -179,32 +184,32 @@ 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,,,
-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
 550,CHARMM36,CHOL:POPC (5:8),298.15,50.0,0.0007,,,
 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
 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
-698,MacRog,CHOL:POPC (5:8),298.15,50.0,0.0003,,,
 620,CHARMM36,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
 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
+703,Slipids,CHOL:POPC (7:8),298.15,50.0,0.0003,0.3257,0.2892,0.1583
 792,OpenFF,POPC (1),300.0,39.1,0.0002,0.5635,0.5485,0.5935
 836,FF-development,POPC (1),300.0,40.0,0.0001,0.3347,0.4433,0.1176
 704,MacRog,CHOL:POPC (7:8),298.15,50.0,0.0001,0.218,0.1541,0.175
-91,CHARMM36,CHOL:POPC (7:8),298.15,50.0,0.0,0.3211,0.2694,0.1776
 838,Parsley 1.3.1,POPC (1),300.0,40.0,0.0,0.183,0.0182,0.5127
-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
-717,Lipid17,CHOL:POPC (7:8),298.15,50.0,0.0,0.4908,0.515,0.1699
-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
 835,FF-development,POPC (1),300.0,40.0,0.0,0.1023,0.0058,0.2953
+828,Sage 2.2.1,POPC (1),300.0,40.0,0.0,0.3899,0.3101,0.5495
+671,MacRog,CHOL:POPC (7:8),298.15,50.0,0.0,0.3119,0.2321,0.196
+717,Lipid17,CHOL:POPC (7:8),298.15,50.0,0.0,0.4908,0.515,0.1699
 714,Lipid17,CHOL:POPC (7:8),298.15,50.0,0.0,0.4714,0.4903,0.1653
-765,Charmm36,SM16 (1),328.15,45.0,0.0,0.3412,0.3412,0.0
+91,CHARMM36,CHOL:POPC (7:8),298.15,50.0,0.0,0.3211,0.2694,0.1776
+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
+707,Lipid17,CHOL:POPC (7:8),298.15,50.0,0.0,0.4431,0.4592,0.1541
 699,MacRog,CHOL:POPC (7:8),298.15,50.0,0.0,0.2997,0.2274,0.1863
-671,MacRog,CHOL:POPC (7:8),298.15,50.0,0.0,0.3119,0.2321,0.196
 731,Charmm-Drude,POPE (1),310.0,35.0,0.0,0.2249,0.3077,0.0593
-828,Sage 2.2.1,POPC (1),300.0,40.0,0.0,0.3899,0.3101,0.5495
diff --git a/Ranking/OP_ranking.csv b/Ranking/OP_ranking.csv
@@ -22,16 +22,21 @@ ID,FF,composition,T,Hydration,Q_FF,Q_OP,Q_OP_tails,Q_OP_heads
 674,MacRog,POPC (1),298.15,50.0,0.493,0.665,0.6968,0.6013
 800,CHARMM36,DMPC (1),314.0,5.0,,0.66,0.645,0.6901
 675,MacRog,POPC (1),298.15,50.0,0.4311,0.659,0.6605,0.6558
+935,prosECCo 75 paper related data,DPPC (1),324.0,45.0,0.4525,0.6585,0.0,0.6585
+934,prosECCo 75 paper related data,DPPC (1),322.0,45.0,0.1789,0.6571,0.0,0.6571
+931,prosECCo 75 paper related data,DPPC (1),323.0,45.0,0.4128,0.6561,0.0,0.6561
 715,Lipid17,POPC (1),298.15,50.0,0.8957,0.6511,0.7313,0.4905
 806,CHARMM36,POPC (1),300.0,7.5,,0.6489,0.6295,0.6877
 809,CHARMM36,DMPC (1),314.0,10.0,,0.6488,0.6504,0.6456
 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),323.0,30.0,0.5802,0.6369,0.0,0.6369
+936,prosECCo 75 paper related data,DPPC (1),321.0,45.0,0.0262,0.6337,0.0,0.6337
 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
+933,prosECCo 75 paper related data,DPPC (1),320.0,45.0,,0.6118,0.0,0.6118
 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
@@ -41,8 +46,8 @@ 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
@@ -145,10 +150,10 @@ ID,FF,composition,T,Hydration,Q_FF,Q_OP,Q_OP_tails,Q_OP_heads
 15,Berger and Modified Höltje model for cholesterol,CHOL:POPC (39:25),298.0,45.2,,0.0413,0.0541,0.0156
 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
+503,Lipid17,POPC:POPG (1:1),298.0,105.2,,0.0002,0.0,0.0002
 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
-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
+146,lipid17ecc,POPC:POPG (1:1),298.0,99.6,,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
diff --git a/...b6c414eca4dd73398e7b7218d8961c950b70/21fe6e771571ea659f629e3d2943006de7ff0dde/README.yaml b/...b6c414eca4dd73398e7b7218d8961c950b70/21fe6e771571ea659f629e3d2943006de7ff0dde/README.yaml
@@ -45,9 +45,12 @@ EXPERIMENT:
   FORMFACTOR: []
 ID: 236
 bioschema_properties:
-  name: Molecular dynamics trajectory of a POPE bilayer at 303 K (Berger-POPE-2004, GROMACS 4.0.7, 100 ns) [NMRlipids simulation 236]
+  name: Molecular dynamics trajectory of a POPE bilayer at 303 K (Berger-POPE-2004,
+    GROMACS 4.0.7, 100 ns) [NMRlipids simulation 236]
   alternateName: 128POPE_3552SOL_303K_v1
-  description: Molecular dynamics trajectory of a lipid bilayer of 128 POPE (1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine) at 303 K. Simulated with Berger-POPE-2004 in GROMACS 4.0.7 for 100 ns (17312 atoms). Deposited as NMRlipids Databank simulation 236 and available from https://doi.org/10.5281/zenodo.1293889.
+  description: Molecular dynamics trajectory of a lipid bilayer of 128 POPE (1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine)
+    at 303 K. Simulated with Berger-POPE-2004 in GROMACS 4.0.7 for 100 ns (17312 atoms).
+    Deposited as NMRlipids Databank simulation 236 and available from https://doi.org/10.5281/zenodo.1293889.
   sameAs: https://doi.org/10.5281/zenodo.1293889
   datePublished: '2018-06-20'
   license:

diff --git a/...59139e730fc43b244726992145c2f37a1461/3c99810c45a83b4ba0e54a69fdea8817498a8930/README.yaml b/...59139e730fc43b244726992145c2f37a1461/3c99810c45a83b4ba0e54a69fdea8817498a8930/README.yaml
@@ -49,9 +49,13 @@ SOFTWARE: gromacs
 DIR_WRK: /media/osollila/Data/tmp/DATABANK/
 ID: 345
 bioschema_properties:
-  name: Molecular dynamics trajectory of a POPC/CHOL (90:10) bilayer at 310.15 K (CHARMM36, GROMACS 5.0, 500 ns) [NMRlipids simulation 345]
+  name: Molecular dynamics trajectory of a POPC/CHOL (90:10) bilayer at 310.15 K (CHARMM36,
+    GROMACS 5.0, 500 ns) [NMRlipids simulation 345]
   alternateName: 22CHOL_200POPC_9000SOL_310K
-  description: Molecular dynamics trajectory of a lipid bilayer of 200 POPC (1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine, 90 mol%) and 22 CHOL (cholesterol, 10 mol%) at 310.15 K. Simulated with CHARMM36 in GROMACS 5.0 for 500 ns (55428 atoms). Deposited as NMRlipids Databank simulation 345 and available from https://doi.org/10.5281/zenodo.3237420.
+  description: Molecular dynamics trajectory of a lipid bilayer of 200 POPC (1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine,
+    90 mol%) and 22 CHOL (cholesterol, 10 mol%) at 310.15 K. Simulated with CHARMM36
+    in GROMACS 5.0 for 500 ns (55428 atoms). Deposited as NMRlipids Databank simulation
+    345 and available from https://doi.org/10.5281/zenodo.3237420.
   sameAs: https://doi.org/10.5281/zenodo.3237420
   datePublished: '2016-10-09'
   license:
@@ -140,7 +144,8 @@ bioschema_properties:
     '@id': https://doi.org/10.5281/zenodo.3237420
     identifier: 10.5281/zenodo.3237420
     url: https://doi.org/10.5281/zenodo.3237420
-    name: POPC with 0, 10, 20, and 30 mol-% of cholesterol at 310 K. Charmm36 force field.
+    name: POPC with 0, 10, 20, and 30 mol-% of cholesterol at 310 K. Charmm36 force
+      field.
     publisher: Zenodo
   accessRights: openAccess
   _source:

diff --git a/...94777cfaf4a3bbaf66335df4b9aa48c990e0/542f342c6c9c1b0647bcb98de53be96d5af4b505/README.yaml b/...94777cfaf4a3bbaf66335df4b9aa48c990e0/542f342c6c9c1b0647bcb98de53be96d5af4b505/README.yaml
@@ -49,9 +49,14 @@ SOFTWARE: gromacs
 DIR_WRK: /usr/home/bort/Databank
 ID: 511
 bioschema_properties:
-  name: Molecular dynamics trajectory of a POPC/CLA/SOD (55:22:22) bilayer at 310 K (Slipids for lipids, Kohagen for NaCl, GROMACS 4.6, 100 ns) [NMRlipids simulation 511]
+  name: Molecular dynamics trajectory of a POPC/CLA/SOD (55:22:22) bilayer at 310
+    K (Slipids for lipids, Kohagen for NaCl, GROMACS 4.6, 100 ns) [NMRlipids simulation
+    511]
   alternateName: 200POPC_9000SOL_81SOD_81CLA_310K
-  description: Molecular dynamics trajectory of a lipid bilayer of 200 POPC (1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine, 55 mol%), 81 CLA (22 mol%) and 81 SOD (22 mol%) at 310 K. Simulated with Slipids for lipids, Kohagen for NaCl in GROMACS 4.6 for 100 ns (53962 atoms). Deposited as NMRlipids Databank simulation 511 and available from https://doi.org/10.5281/zenodo.35193.
+  description: Molecular dynamics trajectory of a lipid bilayer of 200 POPC (1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine,
+    55 mol%), 81 CLA (22 mol%) and 81 SOD (22 mol%) at 310 K. Simulated with Slipids
+    for lipids, Kohagen for NaCl in GROMACS 4.6 for 100 ns (53962 atoms). Deposited
+    as NMRlipids Databank simulation 511 and available from https://doi.org/10.5281/zenodo.35193.
   sameAs: https://doi.org/10.5281/zenodo.35193
   datePublished: '2015-12-11'
   license:

diff --git a/...d172073ee268b07f29ecd413eb9de13a3d47/895cd634e9106b949e0c15cd8873592748b66fed/README.yaml b/...d172073ee268b07f29ecd413eb9de13a3d47/895cd634e9106b949e0c15cd8873592748b66fed/README.yaml
@@ -44,9 +44,12 @@ SOFTWARE: gromacs
 DIR_WRK: /media/osollila/Data/tmp/DATABANK/
 ID: 512
 bioschema_properties:
-  name: Molecular dynamics trajectory of a POPC bilayer at 313 K (CHARMM36, GROMACS 5, 200 ns) [NMRlipids simulation 512]
+  name: Molecular dynamics trajectory of a POPC bilayer at 313 K (CHARMM36, GROMACS
+    5, 200 ns) [NMRlipids simulation 512]
   alternateName: 200POPC_9000SOL_313K
-  description: Molecular dynamics trajectory of a lipid bilayer of 200 POPC (1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine) at 313 K. Simulated with CHARMM36 in GROMACS 5 for 200 ns (53800 atoms). Deposited as NMRlipids Databank simulation 512 and available from https://doi.org/10.5281/zenodo.4040423.
+  description: Molecular dynamics trajectory of a lipid bilayer of 200 POPC (1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine)
+    at 313 K. Simulated with CHARMM36 in GROMACS 5 for 200 ns (53800 atoms). Deposited
+    as NMRlipids Databank simulation 512 and available from https://doi.org/10.5281/zenodo.4040423.
   sameAs: https://doi.org/10.5281/zenodo.4040423
   datePublished: '2020-09-21'
   license:

diff --git a/...831e71a4b86478b4c1a302886f094fe156a7/13397d54f5210854bef5a1f1f71677131ba01729/README.yaml b/...831e71a4b86478b4c1a302886f094fe156a7/13397d54f5210854bef5a1f1f71677131ba01729/README.yaml
@@ -45,9 +45,12 @@ EXPERIMENT:
   FORMFACTOR: []
 ID: 809
 bioschema_properties:
-  name: Molecular dynamics trajectory of a DMPC bilayer at 314 K (CHARMM36, GROMACS 2022.2, 450 ns) [NMRlipids simulation 809]
+  name: Molecular dynamics trajectory of a DMPC bilayer at 314 K (CHARMM36, GROMACS
+    2022.2, 450 ns) [NMRlipids simulation 809]
   alternateName: 200DMPC_2kSOL_300K
-  description: Molecular dynamics trajectory of a lipid bilayer of 200 DMPC (1,2-dimyristoyl-sn-glycero-3-phosphocholine) at 314 K. Simulated with CHARMM36 in GROMACS 2022.2 for 450 ns (29600 atoms). Deposited as NMRlipids Databank simulation 809 and available from https://doi.org/10.5281/zenodo.10952764.
+  description: Molecular dynamics trajectory of a lipid bilayer of 200 DMPC (1,2-dimyristoyl-sn-glycero-3-phosphocholine)
+    at 314 K. Simulated with CHARMM36 in GROMACS 2022.2 for 450 ns (29600 atoms).
+    Deposited as NMRlipids Databank simulation 809 and available from https://doi.org/10.5281/zenodo.10952764.
   sameAs: https://doi.org/10.5281/zenodo.10952764
   datePublished: '2024-04-10'
   license:

diff --git a/...b8d7691998587faa1e618272a564ff9e697e/577a6cc9d00effd20baf941d520a23d91701352d/README.yaml b/...b8d7691998587faa1e618272a564ff9e697e/577a6cc9d00effd20baf941d520a23d91701352d/README.yaml
@@ -47,9 +47,13 @@ EXPERIMENT:
   FORMFACTOR: []
 ID: 327
 bioschema_properties:
-  name: Molecular dynamics trajectory of a CHOL/POPC (59:41) bilayer at 310 K (MacRog, GROMACS 4.6, 200 ns) [NMRlipids simulation 327]
+  name: Molecular dynamics trajectory of a CHOL/POPC (59:41) bilayer at 310 K (MacRog,
+    GROMACS 4.6, 200 ns) [NMRlipids simulation 327]
   alternateName: 52POPC_76CHOL_6400SOL_310K
-  description: Molecular dynamics trajectory of a lipid bilayer of 76 CHOL (cholesterol, 59 mol%) and 52 POPC (1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine, 41 mol%) at 310 K. Simulated with MacRog in GROMACS 4.6 for 200 ns (31792 atoms). Deposited as NMRlipids Databank simulation 327 and available from https://doi.org/10.5281/zenodo.3252052.
+  description: Molecular dynamics trajectory of a lipid bilayer of 76 CHOL (cholesterol,
+    59 mol%) and 52 POPC (1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine, 41 mol%)
+    at 310 K. Simulated with MacRog in GROMACS 4.6 for 200 ns (31792 atoms). Deposited
+    as NMRlipids Databank simulation 327 and available from https://doi.org/10.5281/zenodo.3252052.
   sameAs: https://doi.org/10.5281/zenodo.3252052
   datePublished: '2015-01-11'
   license:
@@ -142,7 +146,8 @@ bioschema_properties:
     '@id': https://doi.org/10.5281/zenodo.3252052
     identifier: 10.5281/zenodo.3252052
     url: https://doi.org/10.5281/zenodo.3252052
-    name: POPC/Cholesterol @ 310K. 0, 10, 40, 50 and 60 mol-% cholesterol. Model by Maciejewski and Rog
+    name: POPC/Cholesterol @ 310K. 0, 10, 40, 50 and 60 mol-% cholesterol. Model by
+      Maciejewski and Rog
     publisher: Zenodo
   accessRights: openAccess
   _source:

diff --git a/...9ed451a069ef493a763eeb04d9d84adacb1c/58c3b33bb9325f8d0c3c60fc399e2ddac451ef24/README.yaml b/...9ed451a069ef493a763eeb04d9d84adacb1c/58c3b33bb9325f8d0c3c60fc399e2ddac451ef24/README.yaml
@@ -55,9 +55,13 @@ EXPERIMENT:
   FORMFACTOR: []
 ID: 269
 bioschema_properties:
-  name: Molecular dynamics trajectory of a POPC/CLA/CAL (43:38:19) bilayer at 310 K (Berger, GROMACS 4.5.5, 100 ns) [NMRlipids simulation 269]
+  name: Molecular dynamics trajectory of a POPC/CLA/CAL (43:38:19) bilayer at 310
+    K (Berger, GROMACS 4.5.5, 100 ns) [NMRlipids simulation 269]
   alternateName: 128POPC_4308SOL_56CAL_112CLA_310K_Berger
-  description: Molecular dynamics trajectory of a lipid bilayer of 128 POPC (1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine, 43 mol%), 112 CLA (38 mol%) and 56 CAL (19 mol%) at 310 K. Simulated with Berger in GROMACS 4.5.5 for 100 ns (19748 atoms). Deposited as NMRlipids Databank simulation 269 and available from https://doi.org/10.5281/zenodo.887396.
+  description: Molecular dynamics trajectory of a lipid bilayer of 128 POPC (1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine,
+    43 mol%), 112 CLA (38 mol%) and 56 CAL (19 mol%) at 310 K. Simulated with Berger
+    in GROMACS 4.5.5 for 100 ns (19748 atoms). Deposited as NMRlipids Databank simulation
+    269 and available from https://doi.org/10.5281/zenodo.887396.
   sameAs: https://doi.org/10.5281/zenodo.887396
   datePublished: '2017-09-07'
   license:
@@ -148,7 +152,8 @@ bioschema_properties:
     '@id': https://doi.org/10.5281/zenodo.887396
     identifier: 10.5281/zenodo.887396
     url: https://doi.org/10.5281/zenodo.887396
-    name: Md Simulation Trajectory Of A Popc Bilayer With 716Mm Cacl2, Berger Force Field For Lipids, Scaled Charges For Ca2+ And Cl-
+    name: Md Simulation Trajectory Of A Popc Bilayer With 716Mm Cacl2, Berger Force
+      Field For Lipids, Scaled Charges For Ca2+ And Cl-
     publisher: Zenodo
   accessRights: openAccess
   _source:

diff --git a/...e66035161f978c2289b10ed49a435ad1d0fe/d751c636ef8fde62a312b29dfb5a074ae433534b/README.yaml b/...e66035161f978c2289b10ed49a435ad1d0fe/d751c636ef8fde62a312b29dfb5a074ae433534b/README.yaml
@@ -56,9 +56,13 @@ EXPERIMENT:
   FORMFACTOR: []
 ID: 221
 bioschema_properties:
-  name: Molecular dynamics trajectory of a DPPC/CLA/SOD/CHOL (74:9:9:9) bilayer at 315 K (Slipids, GROMACS, 500 ns) [NMRlipids simulation 221]
+  name: Molecular dynamics trajectory of a DPPC/CLA/SOD/CHOL (74:9:9:9) bilayer at
+    315 K (Slipids, GROMACS, 500 ns) [NMRlipids simulation 221]
   alternateName: 1032DPPC_120CHOL_46440SOL_124SOD_124CLA_315K
-  description: Molecular dynamics trajectory of a lipid bilayer of 1032 DPPC (1,2-dipalmitoyl-sn-glycero-3-phosphocholine, 74 mol%), 124 CLA (9 mol%), 124 SOD (9 mol%) and 120 CHOL (cholesterol, 9 mol%) at 315 K. Simulated with Slipids in GROMACS for 500 ns (282608 atoms). Deposited as NMRlipids Databank simulation 221 and available from https://doi.org/10.5281/zenodo.3539263.
+  description: Molecular dynamics trajectory of a lipid bilayer of 1032 DPPC (1,2-dipalmitoyl-sn-glycero-3-phosphocholine,
+    74 mol%), 124 CLA (9 mol%), 124 SOD (9 mol%) and 120 CHOL (cholesterol, 9 mol%)
+    at 315 K. Simulated with Slipids in GROMACS for 500 ns (282608 atoms). Deposited
+    as NMRlipids Databank simulation 221 and available from https://doi.org/10.5281/zenodo.3539263.
   sameAs: https://doi.org/10.5281/zenodo.3539263
   datePublished: '2019-11-12'
   license: