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-- Particle-based simulation is widely used in a variety of fields such as chemistry, physics, material science, life science, mechanical engineering, and so on. However, there are grand challenge problems which are not solved within reasonable time without high performance computing resources. It is our goal to develop highly scalable parallel particle-based simulation software utilizing high performance computing resources and apply it to various problems of national/academic/industrial importance.

  • Implement all-atom and coarse-grained models
  • Implement various simulation and integration algorithms  (NVE/NVT/NPT MD, LD, DPD, RESPA)
  • Implement efficient nonbonded force calculation using neighbor list
  • Efficient domain decomposition scheme based on atomic group
  • Faster electrostatic energy calculation with fully parallelized smoothparticle mesh Ewald method (3D FFT using volumetric deomposition)


      Scalability of the software obtained using the test system             (5DHFR+7023 water molecules) on Linux cluster
 

  

Protein folding

Anesthesia
 

     Antimicrobial 

Microchannel flow
 

-- Dr. Kwang Jin Oh (koh@kisti.re.kr)