Adaptive multiscale molecular dynamics of macromolecular fluids
| Authors |
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| Publication date | 2010 |
| Journal | Physical Review Letters |
| Volume | Issue number | 105 | 23 |
| Pages (from-to) | 237802 |
| Number of pages | 4 |
| Organisations |
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| 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 |
| Language | English |
| Published at | https://doi.org/10.1103/PhysRevLett.105.237802 |
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