| Literature DB >> 16164367 |
Praveen K Depa1, Janna K Maranas.
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.Year: 2005 PMID: 16164367 DOI: 10.1063/1.1997150
Source DB: PubMed Journal: J Chem Phys ISSN: 0021-9606 Impact factor: 3.488