Re: [ESPResSo-users] vtf

[Muhammad Anwar]

On 04/02/2012 05:23 PM, Peter Kosovan wrote:
> Hi
>
> > Hi!
> >
> > On 04/02/2012 04:44 PM, Muhammad Anwar wrote:
> > > I am working with Espresso3.0.1 version. I am doing simulations in
> > > NPT ensemble. I want to compute the density, For this i am computing
> > > the box length using set l [lindex [setmd box_l] 0 ],
> >
> > The box length is a 3D-vector, as the box can be non-cubic. Therefore
> > "setmd box_l" will return three numbers.
> >
> > > Secondly, when i open vtf file where saving trajectories, the system
> > > size given in the vtf file is different from the "setmd box_l" which
> > > i am computing. Should not they be same? The system size in vtf is
> > > around double the "setmd box_l".
> >
> > Yes, they should be the same, and usually they are. Do you have an
> > example script where the aren't?
>
> Could it be related to the fact that you are simulating NPT so your 
> box size changes in time?
>
> > Olaf
>
> Peter
Hi,
There was something wrong in my script, i wrote again and found things 
correctly. Thank you very much for your time and help.

--
Muhammad Anwar
PhD Student
Theory of Soft Condensed Matter
162 a, Avenue De La Faiencerie, BRB 0.05
Universite of Luxembourg
1511  Luxembourg

Tel. (+352) 46 66 44 6106