| COMP | Sunday, August 19, 2007 | ||
8:30 AM-11:40 AM BCEC -- 161, Oral | |||
Molecular Mechanics | |||
| Advancing Methodology | |||
| Organizer: | Emilio Xavier Esposito | ||
| Presiding: | Nagarajan Vaidehi | ||
| 8:30 AM | 6 | Application of Ewald summations to long-range dispersion forces Pieter J. In 't Veld, Ahmed E. Ismail, Gary S. Grest | |
| 8:55 AM | 7 | Microscopic analysis of the dielectric effect E. G. Zoebisch | |
| 9:20 AM | 8 | Canonical sampling through velocity rescaling Giovanni Bussi, Davide Donadio, Michele Parrinello | |
| 9:45 AM | Intermission | ||
| 10:00 AM | 9 | Comparison of the simulated properties of N-methylacetamide and glycine in water obtained using different force fields Myungshim Kang, Paul E. Smith | |
| 10:25 AM | 10 | QTPIE: A new charge model for arbitrary geometries and systems Jiahao Chen, Todd J. Martínez | |
| 10:50 AM | 11 | ReaxFF simulations on reactive processes at the water/metal/metal oxide interface Adri CT. van Duin, Vyacheslav S. Bryantsev, William A Goddard III | |
| 11:15 AM | 12 | Simulation of interfacial systems with isotropic periodical sum Xiongwu Wu, Jeffery B. Klauda, Richard W Pastor, Bernard R. Brooks | |
Molecular Mechanics -- Next Session
Symposium Grid -- Division of Computers in Chemistry -- Session Listing
The 234th ACS National Meeting, Boston, MA, August 19-23, 2007