GROMOS43A1-S3 Gromacs by XYZ

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Lipid 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC)
Pubchem CID:6139
Forcefield GROMOS43A1-S3
Code Gromacs
Authors Chiu SW, Pandit SA, Scott HL, Jakobsson E
Licence fair use
Curator Oliver Beckstein

A new GROMOS43a1-based force field (43A1-S3) for simulation of membranes with the  Gromacs simulation package. The validity of the force fields is demonstrated by correct replication of X-ray form factors and NMR order parameters over a wide range of membrane compositions in semi-isotropic NTP 1 atm simulations. 43-A1-S3 compares favorably with other force fields used in conjunction with the Gromacs simulation package with respect to the breadth of phenomena that it accurately reproduces.


Chiu SW, Pandit SA, Scott HL, Jakobsson E, An improved united atom force field for simulation of mixed lipid bilayers., J Phys Chem B 113 (2009), 2748-63, doi: 10.1021/jp807056c, pubmed:19708111 [pubmed] [hubmed]
Primary Experimental

Pandit SA, Chiu SW, Jakobsson E, Grama A, Scott HL, Cholesterol packing around lipids with saturated and unsaturated chains: a simulation study., Langmuir 24 (2008), 6858-65, doi: 10.1021/la8004135, pubmed:18517226 [pubmed] [hubmed]
Primary Experimental

Chiu SW, Vasudevan S, Jakobsson E, Mashl RJ, Scott HL, Structure of sphingomyelin bilayers: a simulation study., Biophys J 85 (2003), 3624-35, doi: 10.1016/S0006-3495(03)74780-8, pubmed:14645055 [pubmed] [hubmed]
Primary Experimental


Version 1
dppc.itp 99c89ed4993dfe8c18b637386cf3b6b47804adbc
ffG43A1-S3.02.itp e9dce266afc5dd7713aeaa44c4c77a4e7311405d
WebCite:http://www.nanoconductor.org/43A1-S3/43A1-S3.zip WebCiteID: 6859iLrjn
PDB structure
dppc_structure.gro df6902e31642f335569e12266d96afa9d4423d11
dppc_structure.pdb 200fc407244c677289d1fb4d411706e0038d4eac
Bilayer structure
dppc.gro 0d88296813d74c58b9f5a24d0f84e3ef9695d5a8
WebCite:http://www.nanoconductor.org/43A1-S3/DPPC.zip WebCiteID: 6859iOwpd
dppc.pdb 356c4d22e218fce7cfaf6a831c6bc3ee1876f98a