Abstract
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) |
---|---|
Pages (from-to) | 5379-5387 |
Number of pages | 9 |
Journal | Journal of Chemical Physics |
Volume | 119 |
Issue number | 11 |
DOIs | |
State | Published - Sep 15 2003 |
All Science Journal Classification (ASJC) codes
- General Physics and Astronomy
- Physical and Theoretical Chemistry