[gmx-users] Simulating Aluminum Oxide Particle in Water

David spoel at xray.bmc.uu.se
Tue Dec 21 01:23:57 CET 2004

On Mon, 2004-12-20 at 18:04 -0500, Bill Evans wrote:
> Hi,
> 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?

Don't know about force fields. If you have a structure you can create a
topology file using x2top. Check the archives.

> Bill Evans
> Rensselaer Polytechnic Institute
> Troy, NY
> wjevans at alum.rpi.edu
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David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,          75124 Uppsala, Sweden
phone:  46 18 471 4205          fax: 46 18 511 755
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel

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