OPLS Gromacs by XYZ

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Lipid 1-octanol (1OCT)
Pubchem CID:957
Forcefield OPLS
Code Gromacs
Authors Caleman C, van Maaren PJ, Hong M, Hub JS, Costa LT, van der Spoel D
Licence fair use
Curator Oliver Beckstein

1-octanol from virtualchemistry.org, validated liquid properties:

  • density

  • enthalpy of vaporization

  • surface tension

  • static dielectric constant

  • volumetric expansion coefficient

  • isothermal compressibility

  • heat capacity at constant volume

  • classical heat capacity at constant pressure


Caleman C, van Maaren PJ, Hong M, Hub JS, Costa LT, van der Spoel D, Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant., J Chem Theory Comput 8 (2012), 61-74, doi: 10.1021/ct200731v, pubmed:22241968 [pubmed] [hubmed]
Primary Experimental

van der Spoel D, van Maaren PJ, Caleman C, GROMACS molecule & liquid database., Bioinformatics 28 (2012), 752-3, doi: 10.1093/bioinformatics/bts020, pubmed:22238269 [pubmed] [hubmed]
Primary Experimental


Version 1
WebCite:http://virtualchemistry.org/molecules/111-87-5/OPLS/111-87-5.top WebCiteID: 66No1K8am
WebCite:http://virtualchemistry.org/molecules/111-87-5/OPLS/oplsaaff.itp WebCiteID: 66No1PDgX
PDB structure
WebCite:http://virtualchemistry.org/molecules/111-87-5/OPLS/111-87-5-gas.pdb WebCiteID: 66No1X5wR
Bilayer structure
WebCite:http://virtualchemistry.org/molecules/111-87-5/OPLS/111-87-5-liq.pdb WebCiteID: 66No1b9M2