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Increasing the Time Step with Mass Scaling in Born-Oppenheimer ab initio QM/MM Molecular Dynamics Simulations

Born-Oppenheimer ab initio QM/MM molecular dynamics simulation with umbrella sampling is a state-of-the-art approach to calculate free energy profiles of chemical reactions in complex systems. To further improve its computational efficiency, a mass-scaling method with the increased time step in MD s...

Täydet tiedot

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Bibliografiset tiedot
Päätekijät: Zheng, Han, Wang, Shenglong, Zhang, Yingkai
Aineistotyyppi: Artigo
Kieli:Inglês
Julkaistu: 2009
Aiheet:
Linkit:https://ncbi.nlm.nih.gov/pmc/articles/PMC2773245/
https://ncbi.nlm.nih.gov/pubmed/19399770
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.21296
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