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

[Dr. Vitaly Chaban]

>
> 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:
http://manual.gromacs.org/current/online/mdp_opt.html#neq

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