HC-MD-QM-CS

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Contents

General Information

  • Applization's name : Hybrid Classical/Quantum Molecular Dynamics – Quantum Mechanical Computer Simulation of Condensed Phases
  • Virtual Research Communities  : Computational Chemistry Applications
  • Scientific contact  : Ljupco Pejov, ljupcop@iunona.pmf.ukim.edu.mk
  • Technical contact : Ljupco Pejov, ljupcop@iunona.pmf.ukim.edu.mk
  • Developers  : Ljupco Pejov, UKIM, Institute of Chemistry, Faculty of Natural Science and Mathematics, FYROM
  • Web site  :

Application and Short Description

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Problems Solved

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Scientific and Social Impact

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Collaborations and Beneficiaries

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Technical features and HP-SEE implementation

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Usage Example

  • Primary programming language : Tobefilledin
  • Parallel programming paradigm : Tobefilledin
  • Main parallel code : Tobefilledin
  • Pre/post processing code : Tobefilledin
  • Application tools and libraries : Enumerate (comma separated)
  • Number of cores required : Tobefilledin
  • Minimum RAM/core required : Tobefilledin
  • Storage space during a single run : Tobefilledin
  • Long-term data storage : Tobefilledin

Publications and Presentations

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