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Re: [lammps-users] fix temp/berendsen
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Re: [lammps-users] fix temp/berendsen


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Mon, 24 Jul 2017 09:45:54 -0400



On Mon, Jul 24, 2017 at 9:32 AM, SHABNAM GHAHREMANIAN <ghahremanian@...3285...> wrote:
Hi Dear all
I want to simulate a nano-channel with two walls in the Z direction and fix two walls at a constant temperature using fix temp/berendsen,
But i encountered this error: computed temperature for fix
temp/berendsen can not be 0.0
What is the reason for this error?

if you look up how ​fix temp/berendsen works, you will see that it operates by rescaling the velocitites. however​, you cannot find a scaling factor, that changes 0K to a finite temperature, hence the error.
 
and what is the 'Tdamp' in the ' fix ID group-ID temp/berendsen Tstart Tstop Tdamp' ?

​please read the documentation (and if needed the paper describing the berendsen thermostat).

axel.​

 

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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.