On 5/28/13 1:01 AM, Ishwor wrote:
Dear all
I want to study the simulation of Carbonmonoxide in water. I have seen the
Lennard Jones parameters, force constant and partial charges of water in the
file spce.itp inherent in gromacs but couldnt get the parameters for CO .I
will be pleased if anyone provide me the LJ parameters (epsilon and sigma)
,partial charge of Carbon Monoxide.Due to some technical diffculties I have
got no access for the published papers. Thanks
Having access to the literature will be essential for continuing your work. In
any case, doing such a simulation is not as simple as "give me the parameters
for molecule X." You need to choose a parent force field that will represent
your system and obtain or derive compatible parameters. Parameterization is no
easy task (although a diatomic molecule should be fairly straightforward), and
you need to be very familiar with how the chosen force field works and is
derived, information that will require thorough examination of the literature.
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
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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