GROMOS43A1-S3 Gromacs by XYZ

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Lipid cholesterol (chol)
Pubchem CID:5997
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.

Note: The original files only contained topology information and no structures. The user will have to generate their own coordinates for a cholesterol molecule or obtain them from elsewhere.


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, Chiu SW, Jakobsson E, Grama A, Scott HL, Cholesterol surrogates: a comparison of cholesterol and 16:0 ceramide in POPC bilayers., Biophys J 92 (2007), 920-7, doi: 10.1529/biophysj.106.095034, pubmed:17071659 [pubmed] [hubmed]
Primary Experimental


Version 1
cholesterol.itp d8d236c92c82b071b487d082a688de177804d05a
WebCite: WebCiteID: 685B0ncEV
ffG43A1-S3.02.itp e9dce266afc5dd7713aeaa44c4c77a4e7311405d
PDB structure
Bilayer structure