COMP 56 |
| This presentation will be focused on the recently implemented QM/MM module in NWChem, freely available computational chemistry package designed to run on high-performance parallel supercomputers as well as conventional workstation clusters. Taking advantage of the modular structure of the code, the NWChem QM/MM implementation offers an integrated and flexible framework for large scale biochemical simulations (single point properties, optimizations, dynamics, free energy). An example application to photostability of DNA will also be discussed. |
|
General Oral: Quantum Chemistry
1:00 PM-5:00 PM, Sunday, 10 September 2006 Moscone Center -- Room 208/210, Oral
Division of Computers in Chemistry |