[gmx-users] Selecting a force field for dioxane

[Justin A. Lemkul]

Saikat Banerjee wrote:
> Hi,
> 
> I would like to know if anybody has reproduced the physical properties 
> of dioxane (like dielectric constant, dipole moment, etc) in GROMACS. If 
> so, what force field was found to be optimum?
> 
> If not, then anybody has any idea about which force field to start with?
> 

Surely some literature searching will serve you well.  A simple Google search 
for "dioxane md simulation" (without the quotes) turns up over 5000 results.

-Justin

> Thanking you,
> banskt
> 
> -- 
> -------------------------------------------------------------------
> Saikat Banerjee
> Integrated Ph.D student
> Solid State and Structural Chemistry Unit (SSCU)
> Indian Institute of Science
> Bangalore-560012
> -------------------------------------------------------------------
> 

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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