[gmx-users] Re: Water flow over carbon nanotube

Dr. Vitaly Chaban vvchaban at gmail.com
Thu Nov 15 23:18:28 CET 2012

> I would like to simulate water flow over a single carbon nanotube.
> The water temperature and flow speed needs to be varied independently for a
> parametric study.
> I presume this is a non-equilibrium MD simulation.
> I am new to Molecular Dynamic Simulations. Can I use GROMACS for this
> problem ?
> I would appreciate suggestions from the user community.

Yes, you can use gromacs for this investigation. You will find the
following MDP-keywords useful:

Dr. Vitaly V. Chaban
MEMPHYS - Center for Biomembrane Physics
Department of Physics, Chemistry and Pharmacy
University of Southern Denmark
Campusvej 55, 5230 Odense M, Denmark

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