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| Authors | S.O. Nielsen, P.B. Moore, B. Ensing | | Title | Adaptive multiscale molecular dynamics of macromolecular fluids |
| Journal | Physical Review Letters |
| Volume | 105 |
| Year | 2010 |
| Issue | 23 |
| Pages | 237802- |
| ISSN | 00319007 |
| Faculty | Faculty of Science |
| Institute/dept. | FNWI: Van 't Hoff Institute for Molecular Sciences (HIMS) |
| Abstract | 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. |
| Document type | Article |
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