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.
Mark
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