1-octanol

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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
Curator	Oliver Beckstein
Abstract	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

References

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

Versions

Version	1
Topology	WebCite:http://virtualchemistry.org/molecules/111-87-5/OPLS/111-87-5.top WebCiteID: 66No1K8am
Parameters	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
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