[gmx-users] Noive to gromacs : MD for zeolitic system

Mark Abraham Mark.Abraham at anu.edu.au
Sat Mar 8 04:36:37 CET 2008

anjaiah Nalaparaju wrote:
> Dear Gromacs users,
> I would like to try Gromacs to conduct MD on my system which has, 
> Zeolite( Ti,Si,O elements with pore and extraframework cations like 
> Na+), water as solvent and some counterions in water. I am intrested to 
> study the ionexcahnge in this system. I tried Dl_POLY but because of 
> expensive CPU time, I am badly looking for another package which will 
> help in fast computations.Any help and suggestions  regarding this issue 
> will be greatly appreciated.

If you don't already have access to a force field for your system 
formatted for use in GROMACS, then you'll have to write/convert your 
own. Extensive reference to Chapters 4 and 5 of the manual will be 
required. You should look around the web and literature for what might 
be available.

It is worth doing some of the tutorial material to get a feel for how 
things fit together in GROMACS, even though they're mostly focussed on 
protein simulations.


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