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Re: [lammps-users] Regarding compute temp/partial
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Re: [lammps-users] Regarding compute temp/partial

From: bahman daneshian <bahmanpbamp@...24...>
Date: Wed, 25 Apr 2018 00:05:41 +0200

Thank you for your guidance. I finally found it in compute temp/com command.

Bahman Daneshian

On 24 April 2018 at 23:40, Axel Kohlmeyer <akohlmey@...24...> wrote:
On Tue, Apr 24, 2018 at 4:48 PM, bahman daneshian <bahmanpbamp@...24...> wrote:
> Dear lammps experts,
> I am going to compute a moving region temperature.  Actually, the moving
> region is a particle like a ball. I need to calculate its temperature. So,
> please let me know which compute command omit the velocity of this region
> center of the mass in order to calculate the temperature of this region. I
> have applied this command:
> compute temp_ball ball temp/partial 1 0 1
> in fact, I have removed the Vy of this region. is it right?
> Actually, when I plot the Vy-time diagram, this region temperature which is
> initially 300k, decreases upon moving in Y direction. So, please let me know
> whether I am doing right or not.

wrong! compute temp/partial does not do what you say you want to do.
there *is* a temperature that does *exactly* what you ask for. check
out the documentation.


> Yours Sincerely,
> Bahman Daneshian
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Dr. Axel Kohlmeyer  akohlmey@...43...4...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.