[gmx-users] metal-oxide

Mark Abraham Mark.Abraham at anu.edu.au
Thu Dec 24 06:57:42 CET 2009

jmahalik at polysci.umass.edu wrote:
> Hi,
>  I want to create a metal-oxide lattice as one of the boundary of a cubic box
> containing protein and water. Does Gromacs supports interaction of metal ions
> with proteins and water?

Actually what you need is a model physics (i.e. force field) that is 
known to be able to model such a system. GROMACS is likely to be able to 
implement it, but the standard biochemistry force fields are unlikely to 
be suitable. Somebody here might know the answer to your question, but 
probably you should be searching literature to see what has already been 


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