- S.O. Nielsen
- Adaptive multiscale molecular dynamics of macromolecular fluids
- Physical Review Letters
- Publication Year
- Series Number
- Document type
- article in journal
- Faculty of Science
- Van 't Hoff Institute for Molecular Sciences (HIMS)
Until now, adaptive atomistic-coarse-grain (A/CG) molecular dynamics simulations have had very limited applicability because the on-the-fly CG→A 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 A↔CG energy flow. We illustrate the method with adaptive multiscale simulations of liquid hexane and of a dilute polymer solution in a theta solvent.
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