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Re: [lammps-users] About in.langevin in KAPPA folder
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Re: [lammps-users] About in.langevin in KAPPA folder


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Tue, 29 Aug 2017 10:14:03 -0400



On Tue, Aug 29, 2017 at 9:32 AM, Tir McDohl <tir.tenkai@...29....> wrote:
Hi LAMMPS Users,

I hope you are okay with me asking another question, this one is much shorter, however, and more specific.

It's regarding the in.langevin example input script in the KAPPA subdirectory of LAMMPS. I wanted to know why the two Langevin thermostats used to maintain a region at a high temperature (hot region) and another at a lower temperature (cold region) use the 'all' keyword for group ID. Shouldn't the Langevin thermostats be configured only to work on a group of atoms (perhaps grouped by region) that are meant to be hot or cold?

groups would not work for liquids where atoms move around​. the applying of the themostat to a specific region is done with "biasing". please see the temperature computes and the fix_modify commands and look up what that does in the manual.

​axel.​

 

I do not understand how the two regions are maintained at the desired temperatures. I've attached the input file for reference.

Many thanks and have a good day,

Tir

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--
Dr. Axel Kohlmeyer  akohlmey@...12...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.