From quantum chemistry to model potentials: Coarse graining in polymer chemistry

PHYS 49

Mark S. Gordon, mark@si.fi.ameslab.gov1, Lyuda Slipchenko, lyuda@si.fi.ameslab.gov1, Monica H. Lamm, mhlamm@iastate.edu2, and Gaurav Pranami, gaurav_pranami@yahoo.com2. (1) Ames Laboratory USDOE and Department of Chemistry, Iowa State University, 201 Spedding Hall, Ames, IA 50011, (2) Department of Chemical and Biological Engineering, Iowa State University, 2114 Sweeney Hall, Ames, IA 50011
Molecular dynamics simulations of very large molecular systems, such as polymers, proteins, and other large biomolecules requires the development of methods that both capture all of the essential physics of intermolecular interactions and is sufficiently efficient to make the simulations tractable. One approach to accomplishing both of these goals is to start from a very accurate potential, either from ab initio electronic structure theory or from a sophisticated model potential, which is known to capture the correct physics, and then to map this starting potential onto a simpler potential in such a manner that the physics is retained. This presentation will discuss possible starting potentials, as well as an effective strategy for coarse graining. Example results will be discussed.
 

Quantum Mechanics and Statistical Mechanics: Can One Avoid the Other?
1:20 PM-5:00 PM, Sunday, August 19, 2007 BCEC -- 158, Oral

Division of Physical Chemistry

The 234th ACS National Meeting, Boston, MA, August 19-23, 2007