Database of NMRlipids’ simulations and experiments

This is a beta version of the database collected in the NMRlipids project. The database is essentially just a search engine for the MATCH repository of the NMRlipids GitHub organization, thus indexing follows the folder structure of MATCH, and links to the corresponding MATCH folders are given. The experimental data are available through the links in the Temperature column and the molecular dynamics simulation data through the links in Modelfiles column.

The database is currently useful mostly for searching the molecular dynamics simulation data of lipid bilayers made available in the NMRlipids project; however, all those data are not yet included (work in progress). Future goal is to deliver for each model an automatically generated quality assessment report, as exemplified for the Berger POPC model, which would be useful for selecting the best-suited simulation model for a given application as well as for improving the force fields.

If you use this database or its contents in your publications, please cite the appropriate NMRlipids project publication(s). That said, all the content is provided as is: There is no guarantee that the content is correct or suitable for any purpose — you should check it yourself (and please let us know once you find bugs).

Type Molecule Temperature Modelfiles
Type Molecule Temperature Modelfiles
Lipid_Bilayers DMPS+75%DMPC+1000mMNaCl T307K

MODEL_CHARMMgui

Lipid_Bilayers DMPS+75%DMPC+500mMNaCl T307K

MODEL_CHARMMgui

Lipid_Bilayers DMPS+75%DMPC T307K

MODEL_CHARMMgui

Lipid_Bilayers DOPS T303K

MODEL_SLIPIDS

MODEL_Berger

MODEL_CHARMM36

MODEL_CHARMM36UA

MODEL_GROMOS-CKP1

MODEL_GROMOS-CKP2

MODEL_LIPID17

MODEL_SLIPIDS2

Lipid_Bilayers DPPC T323K

MODEL_CHARMM36_GROMACS

Lipid_Bilayers DPPE T336K

MODEL_SLIPIDS

Lipid_Bilayers DPPG T298K

MODEL_SLIPIDS

Lipid_Bilayers DPPG T314K

MODEL_SLIPIDS

Lipid_Bilayers E.coliPE T310K
Lipid_Bilayers E.coliPG T310K
Lipid_Bilayers POPC+10%chol T310K

MODEL_SLIPIDS

MODEL_MACROG

MODEL_CHARMM36_GROMACS5.0

Lipid_Bilayers POPC+10%DHMDMAB T313K

MODEL_LIPID14

MODEL_CHARMM36

Lipid_Bilayers POPC+15%chol T300K

MODEL_Berger

Lipid_Bilayers POPC+20%chol T310K

MODEL_SLIPIDS

MODEL_CHARMM36_GROMACS5.0

Lipid_Bilayers POPC+20%DHMDMAB T313K

MODEL_LIPID14

MODEL_CHARMM36

Lipid_Bilayers POPC+30%chol T298K

MODEL_SLIPIDS

Lipid_Bilayers POPC+30%chol T310K

MODEL_CHARMM36_GROMACS5.0

MODEL_SLIPIDS

Lipid_Bilayers POPC+30%DHMDMAB T313K

MODEL_LIPID14

MODEL_CHARMM36

Lipid_Bilayers POPC+34%chol T300K

MODEL_Berger

Lipid_Bilayers POPC+350mMCaCl T303K

MODEL_CHARMM

Lipid_Bilayers POPC+40%chol T310K

MODEL_CHARMM36_GROMACS5.0

MODEL_SLIPIDS

Lipid_Bilayers POPC+42%DHMDMAB T313K

MODEL_LIPID14

Lipid_Bilayers POPC+44%chol T310K

MODEL_MACROG

Lipid_Bilayers POPC+50%chol T298K

MODEL_Berger

MODEL_SLIPIDS

MODEL_SLIPIDS_REPORTEDbyFF

Lipid_Bilayers POPC+50%chol T300K
Lipid_Bilayers POPC+50%chol T303K

MODEL_CHARMM36_GROMACS4.5

Lipid_Bilayers POPC+50%chol T310K

MODEL_CHARMM36_GROMACS5.0

MODEL_MACROG

MODEL_SLIPIDS

Lipid_Bilayers POPC+50%DHMDMAB T313K

MODEL_LIPID14

MODEL_CHARMM36

Lipid_Bilayers POPC+6%chol T298K

MODEL_Berger

Lipid_Bilayers POPC T298K

MODEL_SLIPIDS

MODEL_Berger

MODEL_MACROG

Lipid_Bilayers POPC T300K
Lipid_Bilayers POPC T303K

MODEL_LIPID14

MODEL_CHARMM36_NAMD

MODEL_CHARMM36_GROMACS5.1.2

MODEL_CHARMM36_GROMACS4.5

MODEL_CHARMM36_CHARMM

Lipid_Bilayers POPC T310K

MODEL_SLIPIDS

MODEL_MACROG

MODEL_CHARMM36_GROMACS5.0

Lipid_Bilayers POPC T313K

MODEL_LIPID14

MODEL_CHARMM36

Lipid_Bilayers POPG T298K

MODEL_CHARMM_GUI

MODEL_SLIPIDS

Lipid_Bilayers POPS+80%popc+1000mMNaCl T310K

MODEL_berger

Lipid_Bilayers POPS+80%popc+102mMCaCl T310K

MODEL_Berger

Lipid_Bilayers POPS+80%popc+715mMCaCl T310K

MODEL_Berger

Lipid_Bilayers POPS+80%popc T310K

MODEL_berger

Lipid_Bilayers POPS+83%popc+1000mMCaCl T298K

MODEL_MACROG

Lipid_Bilayers POPS+83%popc+1000mMKCl T298

MODEL_MACROG

Lipid_Bilayers POPS+83%popc+100mMCaCl T298K

MODEL_MACROG

Lipid_Bilayers POPS+83%popc+2000mMKCl T298

MODEL_MACROG

Lipid_Bilayers POPS+83%popc+3000mMCaCl T298K

MODEL_MACROG

Lipid_Bilayers POPS+83%popc+3000mMKCl T298

MODEL_MACROG

Lipid_Bilayers POPS+83%popc+300mMCaCl T298K

MODEL_MACROG

Lipid_Bilayers POPS+83%popc+4000mMKCl T298

MODEL_MACROG

Lipid_Bilayers POPS+83%popc+500mMKCl T298K

MODEL_MACROG

Lipid_Bilayers POPS+83%popc T298K

MODEL_CHARMM_GUI

MODEL_MACROG

MODEL_CHARMM

MODEL_CHARMM_POTASSIUMcounterion

MODEL_CHARMM_POTASSIUMcounterion2

Lipid_Bilayers POPS T298K

MODEL_Berger

MODEL_CHARMM36

MODEL_CHARMM36UA

MODEL_GROMOS-CKP1

MODEL_GROMOS-CKP2

MODEL_SLIPIDS

MODEL_MACROG

MODEL_CHARMM36_POTASSIUMcounterion

MODEL_LIPID17