[gmx-users] Simulating a metal slab

Mark Abraham Mark.Abraham at anu.edu.au
Thu Apr 8 07:54:24 CEST 2010

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 


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