[gmx-users] Lennard Jones parameters

Justin Lemkul jalemkul at vt.edu
Tue May 28 16:03:16 CEST 2013

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 A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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