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Re: [ESPResSo-users] vtf

From: Peter Kosovan
Subject: Re: [ESPResSo-users] vtf
Date: Mon, 2 Apr 2012 17:23:15 +0200 (CEST)
User-agent: Alpine 2.00 (LNX 1167 2008-08-23)



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?



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