Computational Molecular Modelling

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Presentation transcript:

Computational Molecular Modelling Solving Quantum Mechanics based calculations concerning molecular structure and properties. Prabhjyot Saluja, Department of Computer Science Southwestern Oklahoma State University

What is my project about? Computational Molecular Modeling. The algorithms will solve quantum mechanics based calculations to provide insight into molecular structure and properties. This work will be completed with guidance from Southwestern Oklahoma State University (SWOSU) researchers Dr. Doug Linder and Dr. William Kelly.

What will I be doing? Currently they are running on an 8 year old 80-Node Intel Pentium-4 cluster. So I will be upgrading their systems and make use of Blue Waters. Coding in C and running simulations using software's like Quantum Espresso etc.