{"title":"OptiBoost:一种在超动力学加速分子动力学模拟中为bond-boost方法选择安全有效的boost的方法。","authors":"Jianming Cui, K. Fichthorn","doi":"10.1063/5.0088521","DOIUrl":null,"url":null,"abstract":"Accelerated molecular-dynamics (MD) simulations based on hyperdynamics (HD) can significantly improve the efficiency of MD simulations of condensed-phase systems that evolve via rare events. However, such simulations are not generally easy to apply since appropriate boosts are usually unknown. In this work, we developed a method called OptiBoost to adjust the value of the boost in HD simulations based on the bond-boost method. We demonstrated the OptiBoost method in simulations on a cosine potential and applied it in three different systems involving Ag diffusion on Ag(100) in vacuum and in ethylene glycol solvent. In all cases, OptiBoost was able to predict safe and effective values of the boost, indicating that the OptiBoost protocol is an effective way to advance the applicability of HD simulations.","PeriodicalId":446961,"journal":{"name":"The Journal of chemical physics","volume":"28 1","pages":"0"},"PeriodicalIF":0.0000,"publicationDate":"2022-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"2","resultStr":"{\"title\":\"OptiBoost: A method for choosing a safe and efficient boost for the bond-boost method in accelerated molecular dynamics simulations with hyperdynamics.\",\"authors\":\"Jianming Cui, K. Fichthorn\",\"doi\":\"10.1063/5.0088521\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Accelerated molecular-dynamics (MD) simulations based on hyperdynamics (HD) can significantly improve the efficiency of MD simulations of condensed-phase systems that evolve via rare events. However, such simulations are not generally easy to apply since appropriate boosts are usually unknown. In this work, we developed a method called OptiBoost to adjust the value of the boost in HD simulations based on the bond-boost method. We demonstrated the OptiBoost method in simulations on a cosine potential and applied it in three different systems involving Ag diffusion on Ag(100) in vacuum and in ethylene glycol solvent. In all cases, OptiBoost was able to predict safe and effective values of the boost, indicating that the OptiBoost protocol is an effective way to advance the applicability of HD simulations.\",\"PeriodicalId\":446961,\"journal\":{\"name\":\"The Journal of chemical physics\",\"volume\":\"28 1\",\"pages\":\"0\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2022-05-09\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"2\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"The Journal of chemical physics\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1063/5.0088521\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"The Journal of chemical physics","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1063/5.0088521","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
OptiBoost: A method for choosing a safe and efficient boost for the bond-boost method in accelerated molecular dynamics simulations with hyperdynamics.
Accelerated molecular-dynamics (MD) simulations based on hyperdynamics (HD) can significantly improve the efficiency of MD simulations of condensed-phase systems that evolve via rare events. However, such simulations are not generally easy to apply since appropriate boosts are usually unknown. In this work, we developed a method called OptiBoost to adjust the value of the boost in HD simulations based on the bond-boost method. We demonstrated the OptiBoost method in simulations on a cosine potential and applied it in three different systems involving Ag diffusion on Ag(100) in vacuum and in ethylene glycol solvent. In all cases, OptiBoost was able to predict safe and effective values of the boost, indicating that the OptiBoost protocol is an effective way to advance the applicability of HD simulations.
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