The package viewer shows the meta data for the package and the available versions, i.e. the history of the parameters. Note that files can differ between versions, in which case the SHA1 checksum after the filename will differ. You can read and add comments for a particular version through the View discussion button on each version.

If you are the curator of a package (i.e. you added it) and you are logged in then you can also edit the package.

Lipid 1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC)
Pubchem CID:5364680
Forcefield AMBER-GAFF
Code Gromacs
Authors Siu SW, Vácha R, Jungwirth P, Böckmann RA.
Licence fair use
Curator Oliver Beckstein

Topology files of General AMBER force field for DOPC. Includes simulation snapshot of 72 DOPC, 2727 SOL @100ns at 310K 

  • SPC/E, NPT ensemble: gaff-NPT-100ns.pdb

  • SPC/E, NPγT ensemble (γ=22dyn/cm): gaff-s22-100ns.pdb

  • TIP3P, NPγT ensemble (γ=22dyn/cm): gaff-s22-tip3p-100ns.pdb

Here, we compare the two most applied atomic force fields for phospholipids, the all-atom CHARMM27 and the united atom Berger force field, with a newly developed all-atom generalized AMBER force field (GAFF) for dioleoylphosphatidylcholine molecules. Only the latter displays the experimentally observed difference in the order of the C2 atom between the two acyl chains. The interfacial water dynamics is smoothly increased between the lipid carbonyl region and the bulk water phase for all force fields; however, the water order and with it the electrostatic potential across the bilayer showed distinct differences between the force fields. Both Berger and GAFF underestimate the lipid self-diffusion. GAFF offers a consistent force field for the atomic scale simulation of biomembranes.


Siu SW, Vácha R, Jungwirth P, Böckmann RA., Biomolecular simulations of membranes: physical properties from different force fields., J Chem Phys 128 (2008), 125103, doi: 10.1063/1.2897760, pubmed:18376978 [pubmed] [hubmed]
Primary Experimental


Version 1
WebCite:http://www.bioinf.uni-sb.de/RB/dopc/gaff/topol.top -
WebCite:http://www.bioinf.uni-sb.de/RB/dopc/gaff/ffdop.itp -
WebCite:http://www.bioinf.uni-sb.de/RB/dopc/gaff/ffdopnb.itp -
PDB structure
Bilayer structure
WebCite:http://www.bioinf.uni-sb.de/RB/dopc/gaff/gaff-s22-100ns.pdb -
WebCite:http://www.bioinf.uni-sb.de/RB/dopc/gaff/gaff-s22-tip3p-100ns.pdb -
WebCite:http://www.bioinf.uni-sb.de/RB/dopc/gaff/gaff-NPT-100ns.pdb -