Programs for Grand Canonical Monte Carlo

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SUMMARY

The discussion centers on tools for performing Grand Canonical Monte Carlo simulations. Users have mentioned Music, which fails to create a Potential Map for large Metal-Organic Frameworks (MOFs), and suggested LAMMPS as a viable alternative due to its parallelization capabilities and ongoing support for grand-canonical simulations. Additionally, Towhee is mentioned as another potential tool, although the user lacks detailed knowledge about its functionalities.

PREREQUISITES
  • Understanding of Grand Canonical Monte Carlo simulations
  • Familiarity with Metal-Organic Frameworks (MOFs)
  • Knowledge of parallel computing concepts
  • Basic proficiency in using simulation software like LAMMPS
NEXT STEPS
  • Research LAMMPS documentation for Grand Canonical Monte Carlo support
  • Explore the capabilities of Towhee for MOF simulations
  • Investigate parallelization techniques in computational simulations
  • Learn about the limitations of Music in generating Potential Maps for large systems
USEFUL FOR

Researchers and practitioners in computational chemistry, materials science, and anyone involved in simulating complex systems using Grand Canonical Monte Carlo methods.

Mikhail_V
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Hi all,
I need to perform Grand Canonical Monte Carlo simulation. Does anybody knows any of this?

I used Music (http://www.iec.northwestern.edu/software.php), but It cannot create Potential Map for my very large MOF.
 
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In my work, we use an in-house developed code for various ensembles, but I was told that LAMMPS http://lammps.sandia.gov" was working on supporting the grand-canonical a little while back. I haven't used LAMMPS personally, but it is highly parallelizable (sp?) and is among the better (albeit not great) documented codes. Worth checking out.

I also came across Towheehttp://towhee.sourceforge.net/" that might suit your needs, but I know almost nothing about it.
 
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