On 8/04/2010 3:47 PM, radhika jaswal wrote:
Hii Everybody...
I want to simulate a Titanium Oxide slab of approx. 8-9 molecules in
length and 4-5 molecules wide just as to mimic a rigid metal slab for
further interaction studies. Can gromacs library support this and how I
can do that...
Yes, in principle. You will need a force field that supports such
interactions, and GROMACS does not come with any. Your first place to
look should be in the published literature for other simulations of such
materials and such slabs. Don't assume GROMACS is the best tool for the
task.
Mark
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