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Re: [ESPResSo-users] vtf

From: Olaf Lenz
Subject: Re: [ESPResSo-users] vtf
Date: Mon, 02 Apr 2012 16:47:30 +0200
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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?


Dr. rer. nat. Olaf Lenz
Institut für Computerphysik, Pfaffenwaldring 27, D-70569 Stuttgart
Phone: +49-711-685-63607

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