GROMOS53a6 Gromacs by XYZ

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Lipid 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC)
Pubchem CID:6139
Forcefield GROMOS53a6
Code Gromacs
Authors David Poger, Alan E. Mark
Licence fair use
Curator Oliver Beckstein

Molecular dynamics simulations of fully hydrated pure bilayers of four widely studied phospholipids, using a recent revision of the GROMOS96 force field (53a6) are reported. It is shown that the force field reproduces the structure and the hydration of bilayers formed by each of the four lipids with high accuracy.

The Supporting Information of the JCTC article also contained files for DPPC, which are added here.


David Poger, Alan E. Mark, On the Validation of Molecular Dynamics Simulations of Saturated and cis-Monounsaturated Phosphatidylcholine Lipid Bilayers: A Comparison with Experiment, JCTC 6 (2010), 325–336, doi: 10.1021/ct900487a, [no pubmed id]
Primary Experimental


Version 1
dppc.itp 3d61c6b0efa2a0eb9c7a7386fe9f07a0874c7f61
example_lipids.top a013a16646c95898c1803c3559ba996bfa215890
lipids_vdw.itp 03dc690fd3d2858ae49e46037d1cde2a3cecdd9a
PDB structure
Bilayer structure
dppc128_water.pdb 209ca18d8353642a5acbbfc0ccdde165eae29fce