Abstract
Coarse-grained models that preserve atomistic detail display faster dynamics than atomistic systems alone. We show that this " indirect speed up" is robust: coarse-grained dynamic observables computed with time scaled by a constant factor are in excellent agreement with their underlying atomistic counterparts. Borrowing from accelerated dynamics methods used in the field of rare events, we predict the scaling factor within 7%, based on reduced intermolecular attraction yielding faster neighbor cage escapes.
Original language | English (US) |
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Article number | 094901 |
Journal | Journal of Chemical Physics |
Volume | 123 |
Issue number | 9 |
DOIs | |
State | Published - Sep 1 2005 |
All Science Journal Classification (ASJC) codes
- General Physics and Astronomy
- Physical and Theoretical Chemistry