Most recent package Martini Gromacs 1,2-dioleoyl-sn-glycero-3-phosphocholine by Daily MD et al.

Viewing lipid 1OCT (1-octanol)

Name	1-octanol
Shorthand	1OCT
Pubchem	957
CAS RN	111-87-5

Associated packages

GROMOS43a1 Gromacs
1OCT (1-octanol)

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Lipid	1OCT 1-octanol
Forcefield	GROMOS43a1
Code	Gromacs
Authors	Magdalena Elzbieta Siwko
Licence
Creation date	31 Aug 2009
1-Octanol from Magdalena Elzbieta Siwko's thesis (Appendix A.3) Taken from 06_appendix.pdf (Archived by WebCite^® at http://www.webcitation.org/5tY9oUiVa). Comment characters added where necessary (OB 2009-08-12). Validation (as shown in the thesis):MD density (neat octanol at 298K): 829.1 ± 0.1 g/l. Experiment [1]: 827 g/l [1] CRC handbook of [...] [read more]

GROMOS43a1 Gromacs
1OCT (1-octanol)

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Lipid	1OCT 1-octanol
Forcefield	GROMOS43a1
Code	Gromacs
Authors	David van der Spoel
Licence
Creation date	31 Aug 2009
Parameters were copied and pasted from David van der Spoel's message on the gromacs-users mailing list [gmx-users] Do I need to add hydrogens?. From the context it appears that these parameters are to be used with GROMOS96 ffG43a1 but this is not explicitly stated. USE AT YOUR OWN RISK. [read more]

AMBER-GAFF Gromacs
1OCT (1-octanol)

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Lipid	1OCT 1-octanol
Forcefield	AMBER-GAFF
Code	Gromacs
Authors	Caleman C, van Maaren PJ, Hong M, Hub JS, Costa LT, van der Spoel D
Licence
Creation date	23 Mar 2012
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 [read more]

OPLS Gromacs
1OCT (1-octanol)

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Lipid	1OCT 1-octanol
Forcefield	OPLS
Code	Gromacs
Authors	Caleman C, van Maaren PJ, Hong M, Hub JS, Costa LT, van der Spoel D
Licence
Creation date	23 Mar 2012
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 [read more]