Name
Abstract | ||
|---|---|---|
Spatial multiscale methods have established themselves as useful toolsfor extending the length scales accessible by conventional statics (i.e., zerotemperature molecular dynamics). Recently, extensions of these methods, such asthe finite-temperature quasicontinuum (hot-QC) or coarse-grained moleculardynamics (CGMD) methods, have allowed for multiscale moleculardynamics simulations at finite temperature. Here, we assess thequality of the long-time dynamics these methods generate by consideringcanonical transition rates. Specifically, we analyze theharmonic transition state theory (HTST) rates in CGMD and compare them to thecorresponding HTST rate of the fully atomistic system. The ability of such anapproach to reliably reproduce the HTST rate is verified through a relativeerror analysis, which is then used to highlight the major contributions to theerror and guide the choice of degrees of freedom. We focus on the errorresulting from coarse-graining, which dominates in systems with lowtemperature and constitutes a lower bound on the error associated with anymethod that employs coarse-graining. Finally, our analytical results arecompared with numerical simulations for the case of a 1-D chain. |
Year | DOI | Venue |
|---|---|---|
2015 | 10.1137/140983963 | Multiscale Modeling & Simulation |
Keywords | Field | DocType |
molecular dynamics | Statistical physics,Upper and lower bounds,Statics,Harmonic,Molecular dynamics,Transition state theory,Granularity,Mathematics,Approximation error | Journal |
Volume | Issue | ISSN |
13 | 3 | 1540-3459 |
Citations | PageRank | References |
0 | 0.34 | 4 |
Authors | ||
4 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| andrew binder | 1 | 0 | 0.34 |
| Mitchell Luskin | 2 | 124 | 23.89 |
| danny perez | 3 | 2 | 1.39 |
| arthur f voter | 4 | 2 | 0.71 |