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
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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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