GROMOS53a6 Gromacs by XYZ

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Lipid 1-palmitoyl,2-oleoyl-sn-glycero-3-phosphocholine (POPC)
Pubchem CID:5497103
Forcefield GROMOS53a6
Code Gromacs
Authors A Kukol
Licence fair use
Curator Andreas Kukol

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 parameter 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
popcGromacs4_53a6.itp 98eaa43550ed9a813f2e23ce0e4d1f317ce56412
PDB structure
Bilayer structure
popc_40ns.pdb 2b8d685ea32d88b2cae9001039d82828d5061247
Version 1
popc_53a6.itp 7771ac88d0eb59ac18ede4637bd4a2096973c03e
PDB structure
Bilayer structure
popc_40ns.pdb 2b8d685ea32d88b2cae9001039d82828d5061247