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Global simulation analysis after simulation addition #7

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5 changes: 5 additions & 0 deletions Ranking/DPPC_ranking.csv
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Original file line number Diff line number Diff line change
@@ -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
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29 changes: 17 additions & 12 deletions Ranking/FF_ranking.csv
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Original file line number Diff line number Diff line change
Expand Up @@ -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,,,
Expand Down Expand Up @@ -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
Expand Down Expand Up @@ -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
Expand Down Expand Up @@ -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
Expand All @@ -181,30 +186,30 @@ 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,,,
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,,,
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
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
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
707,Lipid17,CHOL:POPC (7:8),298.15,50.0,0.0,0.4431,0.4592,0.1541
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
699,MacRog,CHOL:POPC (7:8),298.15,50.0,0.0,0.2997,0.2274,0.1863
91,CHARMM36,CHOL:POPC (7:8),298.15,50.0,0.0,0.3211,0.2694,0.1776
835,FF-development,POPC (1),300.0,40.0,0.0,0.1023,0.0058,0.2953
731,Charmm-Drude,POPE (1),310.0,35.0,0.0,0.2249,0.3077,0.0593
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
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
765,Charmm36,SM16 (1),328.15,45.0,0.0,0.3412,0.3412,0.0
5 changes: 5 additions & 0 deletions Ranking/OP_ranking.csv
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Expand Up @@ -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
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5 changes: 3 additions & 2 deletions ...b6c414eca4dd73398e7b7218d8961c950b70/21fe6e771571ea659f629e3d2943006de7ff0dde/README.yaml
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Expand Up @@ -25,8 +25,9 @@ AUTHORS_CONTACT: Thomas Piggot
SYSTEM: 128POPE_3552SOL_303K_v1
SOFTWARE_VERSION: 4.0.7
FF: Berger-POPE-2004
FF_SOURCE: starting structure from equilibrated POPE membrane simulated with the GROMOS-CKP
force field, PE parameters https://pubs.acs.org/doi/abs/10.1021/jp0366926
FF_SOURCE: >-
starting structure from equilibrated POPE membrane simulated with the GROMOS-CKP force field, PE
parameters https://pubs.acs.org/doi/abs/10.1021/jp0366926
FF_DATE: null
CPT: null
LOG: null
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3 changes: 1 addition & 2 deletions ...220d27c2d6f4aa76992ae66014ac8d5557e0/4237bd2c8e11c1b48325386fd672fd6fd3e75894/README.yaml
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Expand Up @@ -8,8 +8,7 @@ EXPERIMENT:
ORDERPARAMETER:
POPC: []
FORMFACTOR: []
FF_SOURCE: http://www.charmm-gui.org for lipids and https://bitbucket.org/hseara/ions/
for ions
FF_SOURCE: http://www.charmm-gui.org for lipids and https://bitbucket.org/hseara/ions/ for ions
COMPOSITION:
SOL:
NAME: TIP3
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4 changes: 2 additions & 2 deletions ...dd63f8e46dc2d72690c030c3278e06899b7f/7e4185d7f1994a96d90c25772b0179b27801ea6e/README.yaml
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Expand Up @@ -12,8 +12,8 @@ AUTHORS_CONTACT: Javanainen, Matti
SYSTEM: 200POPC_9000SOL_21SOD_21CLA_310K
SOFTWARE_VERSION: 4.6
FF: Slipids for lipids and Smith & Dang for ions
FF_SOURCE: http://www.fos.su.se/~sasha/SLipids/ for lipids and https://bitbucket.org/hseara/ions/
for ions
FF_SOURCE: >-
http://www.fos.su.se/~sasha/SLipids/ for lipids and https://bitbucket.org/hseara/ions/ for ions
FF_DATE: pre-2020
CPT: null
LOG: null
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5 changes: 3 additions & 2 deletions ...f38cf72985a9535571aaa39d7ae76921838b/9633603ac288bf90cb41aeac480bd1b222658439/README.yaml
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Expand Up @@ -25,8 +25,9 @@ AUTHORS_CONTACT: Thomas Piggot
SYSTEM: 336POPE_15254SOL_310K_v2
SOFTWARE_VERSION: 5.0.6
FF: CHARMM36-UA
FF_SOURCE: starting structure was made by reverse mapping an equilibrated MARTINI
POPE bilayer (constructed with the INSANE script)
FF_SOURCE: >-
starting structure was made by reverse mapping an equilibrated MARTINI POPE bilayer (constructed
with the INSANE script)
FF_DATE: null
CPT: null
LOG: null
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4 changes: 2 additions & 2 deletions ...017641414540973e921ed22528d1f3dc414b/3c0936e61fa40cce74fd1828a2697742709e91fb/README.yaml
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@@ -1,5 +1,5 @@
AUTHORS_CONTACT: Walter, Vivien; Ruscher, Celine; Benzerara, Olivier; Marques, Carlos;
Thalmann, Fabrice
AUTHORS_CONTACT: >-
Walter, Vivien; Ruscher, Celine; Benzerara, Olivier; Marques, Carlos; Thalmann, Fabrice
FF_DATE: June 2015
SYSTEM: 212DPPC_29826SOL_298K
TYPEOFSYSTEM: lipid bilayer
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4 changes: 2 additions & 2 deletions ...96850dd41d32a6e9aa4ac2b5dd4e84a6605f/e64b1a6ceccc9a361529be902c17c2b4b0394484/README.yaml
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@@ -1,5 +1,5 @@
AUTHORS_CONTACT: Walter, Vivien; Ruscher, Celine; Benzerara, Olivier; Marques, Carlos;
Thalmann, Fabrice
AUTHORS_CONTACT: >-
Walter, Vivien; Ruscher, Celine; Benzerara, Olivier; Marques, Carlos; Thalmann, Fabrice
FF_DATE: June 2015
SYSTEM: 212DPPC_29826SOL_288K
TYPEOFSYSTEM: lipid bilayer
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3 changes: 1 addition & 2 deletions ...a0f959c9caac1671425c8ae4cd6e255dc49f/e0dbaa355f6b5faeeef73dd79514eb8364492a88/README.yaml
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Expand Up @@ -27,8 +27,7 @@ CPT:
TRJLENGTH: 500100.0
TRAJECTORY_SIZE: 332189196
SOFTWARE_VERSION: 5.0.4
FF: CHARMM36 (center of mass removed independently for upper leaflet, lower leaflet
and water+ions)
FF: CHARMM36 (center of mass removed independently for upper leaflet, lower leaflet and water+ions)
TOP:
- - DPPC_72_325K_rmcomm_leaflets_md.top
PREEQTIME: 0
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1 change: 1 addition & 0 deletions ...edd34e33d582d8e90079353c6/daa44903d8c7513f82d4be1999a50f1157ae679d/FormFactorQuality.json
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@@ -0,0 +1 @@
[0.4703, 93.0936]
5 changes: 5 additions & 0 deletions ...22f3b678f74edd34e33d582d8e90079353c6/daa44903d8c7513f82d4be1999a50f1157ae679d/README.yaml
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Expand Up @@ -143,3 +143,8 @@ bioschema_properties:
doi: 10.5281/zenodo.10635500
spdxLicenseList: 3.29.0
retrieved: '2026-09-23'
EXPERIMENT:
ORDERPARAMETER:
DPPC: []
FORMFACTOR:
- 10.1016/j.bbamem.2011.07.022/4
4 changes: 2 additions & 2 deletions ...81ea65b1adb21d954490f41cca37ec81c03a/c03d345271e28fc1afa559373c301ec243543886/README.yaml
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Expand Up @@ -12,8 +12,8 @@ AUTHORS_CONTACT: Javanainen, Matti
SYSTEM: 200POPC_9000SOL_21SOD_21CLA_370K
SOFTWARE_VERSION: 4.6
FF: Slipids for lipids and Smith & Dang for ions
FF_SOURCE: http://www.fos.su.se/~sasha/SLipids/ for lipids and https://bitbucket.org/hseara/ions/
for ions
FF_SOURCE: >-
http://www.fos.su.se/~sasha/SLipids/ for lipids and https://bitbucket.org/hseara/ions/ for ions
FF_DATE: pre-2020
CPT: null
LOG: null
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4 changes: 2 additions & 2 deletions ...7048924b637b0c5113ec33c40dd9a35a6751/5c107419457aea836f8a9f6565f791e9801b2660/README.yaml
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Expand Up @@ -12,8 +12,8 @@ AUTHORS_CONTACT: Javanainen, Matti
SYSTEM: 86CHOL_200POPC_9000SOL_21SOD_21CLA_310K
SOFTWARE_VERSION: 4.6
FF: Slipids for lipids and Smith & Dang for ions
FF_SOURCE: http://www.fos.su.se/~sasha/SLipids/ for lipids and https://bitbucket.org/hseara/ions/
for ions
FF_SOURCE: >-
http://www.fos.su.se/~sasha/SLipids/ for lipids and https://bitbucket.org/hseara/ions/ for ions
FF_DATE: pre-2020
CPT: null
LOG: null
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3 changes: 1 addition & 2 deletions ...746e212577c63e6df6c6910b2e9a1d587241/6fb923ea75663dbeea13c0fa79015ae11dea9157/README.yaml
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@@ -1,5 +1,4 @@
AUTHORS_CONTACT: Martinez-Seara, Hector; Javanainen, Matti; Rissanen, Sami; Lolicato,
Fabio
AUTHORS_CONTACT: Martinez-Seara, Hector; Javanainen, Matti; Rissanen, Sami; Lolicato, Fabio
FF_DATE: null
SYSTEM: 512DPPC_20480SOL_325K
TYPEOFSYSTEM: lipid bilayer
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5 changes: 3 additions & 2 deletions ...9f2e399c5a6ab26cad208a8b8d273a985318/3f267aa1bc067d00566db164a4edc359b33c1246/README.yaml
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Expand Up @@ -9,8 +9,9 @@ PREEQTIME: 0
TIMELEFTOUT: 1000
TEMPERATURE: 310.0
SYSTEM: POPC:Gb3_run3(95:5 mol:mol)
AUTHORS_CONTACT: Alexander Vogel (alexander.vogel@medizin.uni-leipzig.de), Daniel
B. Werz (daniel.werz@chemie.uni-freiburg.de)
AUTHORS_CONTACT: >-
Alexander Vogel (alexander.vogel@medizin.uni-leipzig.de), Daniel B. Werz
(daniel.werz@chemie.uni-freiburg.de)
SOFTWARE_VERSION: 2019.4/2020
FF: CHARMM36m
FF_SOURCE: CHARMM-GUI
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1 change: 1 addition & 0 deletions ...38daeb37dcd2243c79391e/bb80b1bf80b95dc4fdf84bc17c78e8f7a0000b81/DPPC_FragmentQuality.json
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{"sn-1": NaN, "sn-2": NaN, "headgroup": 0.6561, "total": 0.6561}
84 changes: 84 additions & 0 deletions ...dcd2243c79391e/bb80b1bf80b95dc4fdf84bc17c78e8f7a0000b81/DPPC_OrderParameters_quality.json
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{
"10.1021/bi00687a021/1": {
"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": NaN,
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"M_G1C14_M M_G1C14H1_M": NaN,
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"M_G1C15_M M_G1C15H1_M": NaN,
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"M_G1C17_M M_G1C17H1_M": NaN,
"M_G1C17_M M_G1C17H2_M": NaN,
"M_G1C17_M M_G1C17H3_M": NaN,
"M_G1C3_M M_G1C3H1_M": NaN,
"M_G1C3_M M_G1C3H2_M": NaN,
"M_G1C4_M M_G1C4H1_M": NaN,
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"M_G2C10_M M_G2C10H1_M": NaN,
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}
}
1 change: 1 addition & 0 deletions ...f8f38daeb37dcd2243c79391e/bb80b1bf80b95dc4fdf84bc17c78e8f7a0000b81/FormFactorQuality.json
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[0.4128, 91.8733]
6 changes: 6 additions & 0 deletions ...9498ed5c1f3f8f38daeb37dcd2243c79391e/bb80b1bf80b95dc4fdf84bc17c78e8f7a0000b81/README.yaml
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Expand Up @@ -143,3 +143,9 @@ bioschema_properties:
doi: 10.5281/zenodo.10635500
spdxLicenseList: 3.29.0
retrieved: '2026-09-23'
EXPERIMENT:
ORDERPARAMETER:
DPPC:
- 10.1021/bi00687a021/1
FORMFACTOR:
- 10.1016/j.bbamem.2011.07.022/4
1 change: 1 addition & 0 deletions ...1f3f8f38daeb37dcd2243c79391e/bb80b1bf80b95dc4fdf84bc17c78e8f7a0000b81/SYSTEM_quality.json
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{"headgroup": 0.6561, "tails": 0.0, "total": 0.6561}
4 changes: 2 additions & 2 deletions ...4f9f33055b16b3b8a438fac7013ae39cc712/02048411dc25c6cb5a072f50ac939ad53b399d1c/README.yaml
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Expand Up @@ -12,8 +12,8 @@ AUTHORS_CONTACT: Javanainen, Matti
SYSTEM: 22CHOL_200POPC_9000SOL_73CAL_146CLA_310K
SOFTWARE_VERSION: 4.6
FF: Slipids with ECC-scaled ions (Kohagen)
FF_SOURCE: http://www.fos.su.se/~sasha/SLipids/ for lipids and https://bitbucket.org/hseara/ions/
for ions
FF_SOURCE: >-
http://www.fos.su.se/~sasha/SLipids/ for lipids and https://bitbucket.org/hseara/ions/ for ions
FF_DATE: pre-2020
CPT: null
LOG: null
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3 changes: 1 addition & 2 deletions ...39c51347e2ff353297753f1e8dd86b90b6ef/119b6f2a9b4cd70c4ec19cd2e6d80eaf60dd79ad/README.yaml
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Expand Up @@ -12,8 +12,7 @@ AUTHORS_CONTACT: Javanainen, Matti
SYSTEM: 200DOPC_9000SOL_73CAL_146CLA_310K
SOFTWARE_VERSION: 4.6
FF: Slipids for lipids and Kohagen for ions
FF_SOURCE: http://www.fos.su.se/~sasha/SLipids/ and https://bitbucket.org/hseara/ions/
for ions
FF_SOURCE: http://www.fos.su.se/~sasha/SLipids/ and https://bitbucket.org/hseara/ions/ for ions
FF_DATE: pre-2020
CPT: null
LOG: null
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5 changes: 3 additions & 2 deletions ...4d95390ff0e95967ea1a3d89efb1c6598d6b/4791cafeea88eda925420c35461af89656c4d659/README.yaml
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Expand Up @@ -25,8 +25,9 @@ AUTHORS_CONTACT: Thomas Piggot
SYSTEM: 128DOPE_4789SOL_271K_v2
SOFTWARE_VERSION: 4.0.7
FF: Berger-DOPE-2018
FF_SOURCE: starting structure was converted from equilibrated DOPC membrane simulated
with GROMOS-CKP force field, https://pubs.acs.org/doi/abs/10.1021/jp0366926
FF_SOURCE: >-
starting structure was converted from equilibrated DOPC membrane simulated with GROMOS-CKP force
field, https://pubs.acs.org/doi/abs/10.1021/jp0366926
FF_DATE: null
CPT: null
LOG: null
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5 changes: 3 additions & 2 deletions ...d1e94052e72834612f60a547347514d3dfbf/c94855d55d49e55b22857b00de9012c190fe5f2e/README.yaml
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Expand Up @@ -25,8 +25,9 @@ AUTHORS_CONTACT: Thomas Piggot
SYSTEM: 336POPE_15254SOL_310K_v1
SOFTWARE_VERSION: 5.0.6
FF: CHARMM36-UA
FF_SOURCE: starting structure was made by reverse mapping an equilibrated MARTINI
POPE bilayer (constructed with the INSANE script)
FF_SOURCE: >-
starting structure was made by reverse mapping an equilibrated MARTINI POPE bilayer (constructed
with the INSANE script)
FF_DATE: null
CPT: null
LOG: null
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