An optimal reduced space method was presented for capturing the low-frequency motion in classical molecular dynamics calculations. The subspace method was more flexible than the constrained dynamics method. A genetic algorithm was used to identify the subspace. The subspace method automatically identified the important slow structural degrees of freedom.
|Original language||English (US)|
|Number of pages||9|
|Journal||Journal of Chemical Physics|
|State||Published - Sep 15 2003|
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry