[gmx-users] Re: Gromacs

[Dr. Vitaly V. Chaban]

Dear Ahmed -

I do not understand how you imagine "FCC geometry" in the liquid state
of matter.

If you want to just resize my system, use the standard "genbox"
utility and then re-equilibrate at the desired temperature and density
(if you want to fix density, of course).


Dr. Vitaly V. Chaban, 430 Hutchison Hall
Dept. Chemistry, University of Rochester
120 Trustee Road, Rochester, NY 14627-0216
THE UNITED STATES OF AMERICA



On Fri, May 25, 2012 at 10:30 AM, ahmed sta <ahmedsta6600 at yahoo.fr> wrote:
>     Dear Vitaly
>
>
> I am an engineer student and i am now trying to use Gromacs
> I found your Argon molecule defined topology created in May 2009
> I want to ask you how to define my own geometry on Gromacs
> In fact i am trying to define liquid Argon system with a density
> equilibrated at 90K. My system should have a FCC geometry and containing for
> example 500 atoms
>
>
> I really need your help
>
> Best regards
>
>
>
>
> Ahmed Sta
> Ensta Paristech engineering school
> ahmedsta6600 at yahoo.fr