High Performance Computing and Molecular Simulations Plug and Play is the Way Forward!

Event Sponsor: 
Argonne Leadership Computing Facility
Start Date: 
Apr 9 2010 - 10:30am to 11:30am
Building/Room: 
Building 240 / Conference Room 4301
Location: 
Argonne National Labortory
Speaker(s): 
Alexander Gaenko
Speaker(s) Title: 
Postdoctoral Research Associate, Ames Laboratory, USDOE
Host: 

In this seminar, we report the design and implementation of components in the domain of quantum chemistry. Specifically, components interfacing quantum mechanics/effective fragment potential (QM/EFP) method with any Common Component Architecture (CCA) aware package were developed. EFP is an electronic structure theory based, semi-classical potential to treat inter-molecular interactions. QM/EFP is an efficient and rigorous method suitable for modeling active (QM) and inactive (EFP) regions of large molecular systems (enzymes, proteins, nanomaterials in solution, heterogeneous gaseous molecular clusters) in a balanced manner. Developed components were tested by constructing potential energy surface of the indole-benzene sandwich model, a prototype for modeling protein interactions.
Our current efforts are to design and implement components to interface efficient molecular dynamics code (LAMMPS, NAMD) within the CCA framework. Together with the developed EFP components, this will enable realistic and predictive modeling of the excited state dynamics of photochemical reactions in the atmosphere or in a biological environment.

Another ongoing project to extend capabilities of GDDI

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