[gmx-users] Simulating Aluminum Oxide Particle in Water

Bill Evans wevans1 at nycap.rr.com
Tue Dec 21 00:04:09 CET 2004

I am new to using GROMACS but I have been successful in using it to
perform some non-equillibrium dynamics to calculate the thermal
conductivity of water. I would now like to model an Aluminum Oxide
(Al2O3) particle-water interface. 
I could really use help on how to create the topology for a particle of
Al2O3 of about 10 nm diameter to be inserted in a box of water. I have
searched the archives but have not found anything on this. I understand
that GROMACS is mostly used to simulate organic molecules but I do no
see why it cannot be used for crystalline materials. If so, is there an
appropriate force field in GROMACS for crystalline materials,
specifically AL2O3?
Bill Evans
Rensselaer Polytechnic Institute
Troy, NY
wjevans at alum.rpi.edu
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