GROMOS43A1-S3 Gromacs by XYZ

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Lipid 1,2-dilauroyl-sn-glycero-3-phosphocholine (DLPC)
Pubchem CID:512874
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


Version 1
dlpc.itp 80973db54f26e463825fdd0d2aa60efc995f349d
WebCite:http://www.nanoconductor.org/43A1-S3/43A1-S3.zip WebCiteID: 6858WC3ER
ffG43A1-S3.02.itp e9dce266afc5dd7713aeaa44c4c77a4e7311405d
PDB structure
dlpc_structure.gro dd2463261644a1e4d02015fb3d479f81eb985505
dlpc_structure.pdb a6b881cf1b8fe5a83bd2e7d501972b1d2ec0de70
Bilayer structure
WebCite:http://www.nanoconductor.org/43A1-S3/DLPC.zip WebCiteID: 6858WFNO2
dlpc.gro c6412feb798a9494fe17e3f27b39d5d7f98bfd3a
dlpc.pdb 5df241d17c5bfda5f65891bde76c069a5e5128c4