GROMOS53a6 Gromacs by XYZ

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Lipid 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoglycerol (POPG)
Pubchem CID:9547107
Forcefield GROMOS53a6
Code Gromacs
Authors A Kukol
Licence fair use
Curator Andreas Kukol

D-POPG and L-POPG (the bilayer appears to be pure D-POPG).

Lipid parameters of Kukol, JCTC 5 (2009), 615: United atom (UA) lipids
were constructed from the GROMOS 53a6 atom types.

Experimental areas per lipid are reproduced to within 3% for DPPC
without application of surface tension, and 1.5% for POPC.

Parameters were copied directly from the supplementary information available from 10.1021/ct8003468 (ct8003468_si_001.zip)

Version 2 has itp files for Gromacs 4.x, obtained from Andreas Kukol.

Original README:

The .pdb files contain a snapshot of the lipid bilayer after 40 ns of MD simulation.
The .itp files contain the molecular topology for the GROMOS96 53a6 force field.
They are suitable for use with the GROMACS MD simulation software.

All details about the MD simulation conditions and topologies are in the manuscript.


A Kukol, Lipid Models for United-Atom Molecular Dynamics Simulations of Proteins, J Chem Theory Comput 5 (2009), 615–626, doi: 10.1021/ct8003468, [no pubmed id]
Primary Experimental


Version 2
lpopgGromacs4_53a6.itp 43e1f77642723fe54adfcf90756c11378739f4a8
dpopgGromacs4_53a6.itp be0f5b2c344d57880b02a11c41947ca89af91a66
PDB structure
Bilayer structure
popg_40ns.pdb 12ecdba0ac01dcce3152d102f7221a5617eea3a8
Version 1
lpopg_53a6.itp cd13cafedda187855296b07bdf50b6b142d4e1f5
dpopg_53a6.itp 1f75bceecbf183679360120e2db8f2227333d084
PDB structure
Bilayer structure
popg_40ns.pdb 12ecdba0ac01dcce3152d102f7221a5617eea3a8