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 DOPC T300K

MODEL_BERGER
Lipid_Bilayers DOPE+50%DOPC T300K

MODEL_BERGER
Lipid_Bilayers DOPE+50%POPC T300K

MODEL_BERGER
Lipid_Bilayers DOPE T271K

MODEL_BERGER_LARGEh

MODEL_BERGER_VRIES

MODEL_GROMOS-CKP
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 DPPE T341K
Lipid_Bilayers DPPE T342K

GROMOS-CKP
Lipid_Bilayers DPPG T298K

MODEL_SLIPIDS
Lipid_Bilayers DPPG T314K

MODEL_SLIPIDS
Lipid_Bilayers E.coliPE T310K
Lipid_Bilayers E.coliPG T310K
Lipid_Bilayers Experimental POPC

300K
Lipid_Bilayers OPPS T298K

MODEL_MACROG
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+150mNaCl T310K

MODEL_CHARMM36_500lipids

MODEL_GROMOS-CKP

MODEL_LIPID17_500lipids

MODEL_SLIPID_500lipids
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

MODEL_CHARMM
Lipid_Bilayers POPC T300K

MODEL_BERGER

MODEL_CHARMM36
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

MODEL_BERGER

MODEL_CHARMM36_500lipids

MODEL_GROMOS-CKP

MODEL_LIPID17_500lipids

MODEL_SLIPID_500lipids
Lipid_Bilayers POPC T313K

MODEL_LIPID14

MODEL_CHARMM36
Lipid_Bilayers POPE+150mNaCl T310K

MODEL_CHARMM36_500lipids

MODEL_GROMOS-CKP

MODEL_LIPID17_500lipids

MODEL_SLIPID_500lipids
Lipid_Bilayers POPE+50%POPC T298K

MODEL_SLIPIDS
Lipid_Bilayers POPE+50%POPC T300K

MODEL_BERGER

MODEL_CHARMM36
Lipid_Bilayers POPE T303K

MODEL_BERGER_LARGEh

MODEL_BERGER_VRIES

MODEL_OPLSua

MODEL_OPLSuaWvdW
Lipid_Bilayers POPE T310K

Slipids

CHARMM36

CHARMM36UA

MODEL_CHARMM36_500lipids

MODEL_GROMOS-CKP

MODEL_LIPID17_500lipids

MODEL_MACROG

MODEL_SLIPID_500lipids
Lipid_Bilayers POPE T313K

GROMOS43A1-S3

GROMOS-CKP
Lipid_Bilayers POPG+150mNaCl T310K

MODEL_CHARMM36_500lipids

MODEL_GROMOS-CKP

MODEL_LIPID17_500lipids

MODEL_SLIPID_500lipids
Lipid_Bilayers POPG+25%POPE+150mNaCl T310K

MODEL_CHARMM36

MODEL_GROMOS

MODEL_LIPID17

MODEL_SLIPID
Lipid_Bilayers POPG+25%POPE T310K

MODEL_CHARMM36

MODEL_GROMOS

MODEL_LIPID17

MODEL_SLIPID
Lipid_Bilayers POPG+50%POPC+1000mMCaCl T298K

MODEL_CHARMM36

MODEL_LIPID17

MODEL_SLIPIDS
Lipid_Bilayers POPG+50%POPC+100mMCaCl T298K

MODEL_LIPID17

MODEL_SLIPIDS
Lipid_Bilayers POPG+50%POPC+150mMCaCl T298K

MODEL_CHARMM36
Lipid_Bilayers POPG+50%POPC+200mMCaCl T298K

MODEL_SLIPIDS
Lipid_Bilayers POPG+50%POPC+500mMCaCl T298K

MODEL_SLIPIDS
Lipid_Bilayers POPG+50%POPC T298K

MODEL_CHARMM36

MODEL_LIPID17

MODEL_SLIPIDS
Lipid_Bilayers POPG+70%POPC+150mNaCl T310K

MODEL_CHARMM36

MODEL_GROMOS

MODEL_LIPID17

MODEL_SLIPIDS
Lipid_Bilayers POPG+70%POPC T310K

MODEL_CHARMM36

MODEL_GROMOS

MODEL_LIPID17

MODEL_SLIPIDS
Lipid_Bilayers POPG+75%POPE+150mNaCl T310K

MODEL_CHARMM36

MODEL_GROMOS

MODEL_LIPID17

MODEL_SLIPID
Lipid_Bilayers POPG+75%POPE T310K

MODEL_CHARMM36

MODEL_GROMOS

MODEL_LIPID17

MODEL_SLIPID
Lipid_Bilayers POPG+80%POPC+1000mMCaCl T298K

MODEL_CHARMM36

MODEL_LIPID17
Lipid_Bilayers POPG+80%POPC+100mMCaCl T298K

MODEL_LIPID17
Lipid_Bilayers POPG+80%POPC T298K

MODEL_LIPID17
Lipid_Bilayers POPG T298K

MODEL_CHARMM_GUI

MODEL_SLIPIDS
Lipid_Bilayers POPG T310K

MODEL_CHARMM36_500lipids

MODEL_GROMOS-CKP

MODEL_LIPID17_500lipids

MODEL_SLIPID_500lipids
Lipid_Bilayers POPS+50%popc T298K

MODEL_CHARMM36
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

MODEL_LIPID17

MODEL_CHARMM36
Lipid_Bilayers POPS+83%popc+1000mMKCl T298

MODEL_MACROG

MODEL_LIPID17

model_CHARMM
Lipid_Bilayers POPS+83%popc+1000mMNaCl T298K

MODEL_CHARMM

MODEL_LIPID17

MODEL_LIPID17-GMX
Lipid_Bilayers POPS+83%popc+100mMCaCl T298K

MODEL_MACROG
Lipid_Bilayers POPS+83%popc+150mMCaCl T298K

MODEL_CHARMM36
Lipid_Bilayers POPS+83%popc+2000mMCaCl T298K

MODEL_LIPID17
Lipid_Bilayers POPS+83%popc+2000mMKCl T298

MODEL_MACROG

MODEL_LIPID17
Lipid_Bilayers POPS+83%popc+2000mMNaCl T298K

MODEL_LIPID17
Lipid_Bilayers POPS+83%popc+3000mMCaCl T298K

MODEL_MACROG

MODEL_LIPID17
Lipid_Bilayers POPS+83%popc+3000mMKCl T298

MODEL_MACROG

MODEL_LIPID17
Lipid_Bilayers POPS+83%popc+3000mMNaCl T298K

MODEL_LIPID17
Lipid_Bilayers POPS+83%popc+300mMCaCl T298K

MODEL_MACROG
Lipid_Bilayers POPS+83%popc+4000mMCaCl T298K

MODEL_LIPID17
Lipid_Bilayers POPS+83%popc+4000mMKCl T298

MODEL_MACROG

MODEL_LIPID17
Lipid_Bilayers POPS+83%popc+4000mMNaCl T298K

MODEL_LIPID17
Lipid_Bilayers POPS+83%popc+410mMCaCl T298K

MODEL_LIPID17
Lipid_Bilayers POPS+83%popc+500mMCaCl T298K

MODEL_LIPID17
Lipid_Bilayers POPS+83%popc+500mMKCl T298K

MODEL_MACROG

MODEL_CHARMM

MODEL_LIPID17
Lipid_Bilayers POPS+83%popc+500mMNaCl T298K

MODEL_CHARMM

MODEL_LIPID17
Lipid_Bilayers POPS+83%popc T298K

MODEL_CHARMM_GUI

MODEL_MACROG

MODEL_CHARMM

MODEL_CHARMM_POTASSIUMcounterion

MODEL_CHARMM_POTASSIUMcounterion2

MODEL_GROMOS-CKP

MODEL_GROMOS-CKPM

MODEL_LIPID17

MODEL_LIPID17_CALCIUMcounterion

MODEL_LIPID17_POTASSIUMcounterion

MODEL_CHARMM36

MODEL_LIPID17-GMX
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

MODEL_MACROG_POTASSIUMcounterion

MODEL_LIPID17_GMX_K-counterions_Dang

MODEL_LIPID17_GMX_Na-counterions_Dang

MODEL_LIPID17_GMX_Na-counterions_ff99