Adaptive-boost molecular dynamics simulation of carbon diffusion in iron
We have developed an accelerated molecular dynamics (MD) method to model atomic-scale rare events. In this method, a smooth histogram of collective variables is first estimated by canonical ensemble molecular dynamics calculations, and then a temperature-dependent boost potential is iteratively cons...
| Main Authors: | , , , |
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| Other Authors: | |
| Format: | Article |
| Language: | en_US |
| Published: |
American Physical Society
2012
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| Online Access: | http://hdl.handle.net/1721.1/71589 https://orcid.org/0000-0002-7841-8058 |