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

[Shankar Subramaniam]

Hello Vitaly,

Thank you very much for your advise.
I will follow up the link you suggested.

regards,
shankar
_________________________________________________________________________________
Shankar Subramaniam
75 Hockanum Blvd., # 936
Vernon, CT 06066

Phone: 860-896-0104 (h)

http://ssrn.com/author=793401
_________________________________________________________________________________
On Thu, Nov 15, 2012 at 5:18 PM, Dr. Vitaly Chaban <vvchaban at gmail.com>wrote:

> >
> > 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
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