Increasing the time step with mass scali
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Han Zheng; Shenglong Wang; Yingkai Zhang
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Article
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2009
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John Wiley and Sons
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English
⚖ 290 KB
👁 2 views
## Abstract 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