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Re: [lammps-users] compute temp without removing the bias
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Re: [lammps-users] compute temp without removing the bias


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Mon, 10 Jul 2017 13:06:07 -0400



On Mon, Jul 10, 2017 at 12:36 PM, Mostafa Nejatolahi <mostafa.nejatolahi@...24...> wrote:
Dear Axel,


According to sec. 6.16 of the manual, "compute temp/region" removes the bias velocity. I could not see any option to force this command to calculate the temp without removing the bias.

​i think you are misreading this section.
there is no indication in the documentation for compute temp/region (or in the source code), that there is a center of mass velocity bias removed.



​axel.​




Regards.



Mostafa Nejatolahi
Ph.D. student at Department of Mechanical Engineering
Shiraz University 

On Mon, Jul 10, 2017 at 3:40 PM, Axel Kohlmeyer <akohlmey@...24...> wrote:


On Sat, Jul 8, 2017 at 5:47 PM, Mostafa Nejatolahi <mostafa.nejatolahi@...24...> wrote:
Dear all,


I am considering if someone knows how I could compute the temperature of a group or a region without removing the bias (velocity of com) from the velocities. Since I wanna use the computed temperature in a fix_modify command, it is necessary to use a "temp" calculating "compute" like compute temp or compute temp/region.

​so why don't you use compute temp/region?

axel.​

 


Regards

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--
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.




--
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.