Abstract
Until now, adaptive atomistic–coarse-grain (A/CG) molecular dynamics simulations have had very limited applicability because the on-the-fly transformation is problematic for all but those molecules whose CG representation consists of a single particle. Here, we solve this problem by combining a transitional healing region with a rotational dynamics of rigid atomistic fragments in the CG region. Error control is obtained by analysis of the energy flow. We illustrate the method with adaptive multiscale simulations of liquid hexane and of a dilute polymer solution in a theta solvent.
- Received 18 May 2010
DOI:https://doi.org/10.1103/PhysRevLett.105.237802
© 2010 The American Physical Society