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Re: [lammps-users] Question about set up step potential in gcmc lammps
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Re: [lammps-users] Question about set up step potential in gcmc lammps

From: vo thuy phuong Vo <thuyphuongqnu@...24...>
Date: Thu, 13 Jul 2017 13:39:02 +1000

Hello Axel,
Thank you for your help. As I read in the manual, I can set up region with different parameters (pressure, chemical potential). However, in this case, I want to keep these parameters same in two regions. In stead of set up different pressure or chemical potential, could I set up an external potential within a certain region that can help my lennard-jones particles confined in that region? Could I use the fix addforce command to do this? I plan to add an external force for particles if they move into particular region and without external force for other region. Is it possible?
Thank you very much!



2017-07-10 21:08 GMT+10:00 Axel Kohlmeyer <akohlmey@...24...>:
On Sun, Jul 9, 2017 at 11:47 PM, vo thuy phuong Vo
<thuyphuongqnu@...24...> wrote:
> Dear Lammps-users
> I am a new user Lammps and would like to perform gcmc using fix gcmc command
> in lammps. My system is a cylinder in which the middle region is put a
> deeper potential then outer region. As the definition of chemical potential
> in gcmc:
> mu=ln(particle density) + beta*potential.
> I would like to control mu constant by gcmc but the middle region has deeper
> potential so that the particles will be more in this region. I wonder can
> lammps support this feature which we can set up the different potential for
> different region (so that the obtained density particles will be different
> too) in gcmc (chemical potential is controlled to be constant)?
> As I look in the manual, we can set up different pressure but in this case,
> I would like to use the step potential for my system. Is it possible? Thank

you can define two target regions (the inside and the outside of your
cylinder) and then set up two fix gcmc commands with different
parameters, each restricted to one of the two regions.


> you very much.
> Best,
> Phuong
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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.