[gmx-users] Selecting a force field for dioxane

Justin A. Lemkul jalemkul at vt.edu
Fri Jul 16 14:11:42 CEST 2010

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.


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


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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