GROMOS43A1-S3 Gromacs by XYZ

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Lipid 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC)
Pubchem CID:26197
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
dmpc.itp 0a6e83462a67058781f7ccd8e5875f4d9f949f94
ffG43A1-S3.02.itp e9dce266afc5dd7713aeaa44c4c77a4e7311405d
WebCite:http://www.nanoconductor.org/43A1-S3/43A1-S3.zip WebCiteID: 6858tFU51
PDB structure
dmpc_structure.gro 75191634a8720f5909ca1f549a810edd91a5db12
dmpc_structure.pdb 8c5c186106f6acda6b1c354b8c842347bca182b9
Bilayer structure
dmpc.gro 49f7c8b4779af3324def0b93252cc156b66cc793
WebCite:http://www.nanoconductor.org/43A1-S3/DMPC.zip WebCiteID: 6858tJ9pC
dmpc.pdb 2febacd6d43809ebc4e3b0a7132c56fcf4f61785