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From: | Muhammad Anwar |
Subject: | Re: [ESPResSo-users] vtf |
Date: | Tue, 3 Apr 2012 09:45:54 +0200 |
User-agent: | Mozilla/5.0 (X11; U; Linux x86_64; en-US; rv:1.9.2.28) Gecko/20120313 Thunderbird/3.1.20 |
On 04/02/2012 05:23 PM, Peter Kosovan wrote:
HiHi! 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?OlafPeter
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
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