GROMOS43A1-S3 Gromacs by XYZ

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Lipid 1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC)
Pubchem CID:5364680
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

Pandit SA, Vasudevan S, Chiu SW, Mashl RJ, Jakobsson E, Scott HL, Sphingomyelin-cholesterol domains in phospholipid membranes: atomistic simulation., Biophys J 87 (2004), 1092-100, doi: 10.1529/biophysj.104.041939, pubmed:15298913 [pubmed] [hubmed]
Primary Experimental


Version 1
dopc.itp 63d5fe022360a7c6621540f0a0de3f417ca4412f
WebCite:http://www.nanoconductor.org/43A1-S3/43A1-S3.zip WebCiteID: 6859R1JNT
ffG43A1-S3.02.itp e9dce266afc5dd7713aeaa44c4c77a4e7311405d
PDB structure
dopc_structure.gro f19bc74054b1f3035f19b8998aa259400b28bf93
dopc_structure.pdb 9797aa6e34f9308ac99e1cf309f8cf5095a639c1
Bilayer structure
WebCite:http://www.nanoconductor.org/43A1-S3/DOPC.zip WebCiteID: 6859R4d1h
dopc.gro 9505d6e70408cad42d51d7585df815492dc1058f
dopc.pdb a969fe05310c507e95f0a2a3574c6786b96a15b5