{"title":"加强罕见事件的采样","authors":"Melchionna","doi":"10.1103/physreve.62.8762","DOIUrl":null,"url":null,"abstract":"<p><p>We present a method to enhance sampling of a given reaction coordinate by projecting part of the random thermal noise along a preferential direction. The approach is promising to study rough energy landscapes and highly activated barriers that can be overcome by increasing the attempt frequency. Furthermore it allows us to rescale a given reaction coordinate without biasing the configurational properties of the system. A major advantage of the method is its simplicity in the analytical derivation and numerical implementation.</p>","PeriodicalId":20079,"journal":{"name":"Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics","volume":"62 6 Pt B","pages":"8762-7"},"PeriodicalIF":0.0000,"publicationDate":"2000-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1103/physreve.62.8762","citationCount":"18","resultStr":"{\"title\":\"Enhanced sampling of rare events\",\"authors\":\"Melchionna\",\"doi\":\"10.1103/physreve.62.8762\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>We present a method to enhance sampling of a given reaction coordinate by projecting part of the random thermal noise along a preferential direction. The approach is promising to study rough energy landscapes and highly activated barriers that can be overcome by increasing the attempt frequency. Furthermore it allows us to rescale a given reaction coordinate without biasing the configurational properties of the system. A major advantage of the method is its simplicity in the analytical derivation and numerical implementation.</p>\",\"PeriodicalId\":20079,\"journal\":{\"name\":\"Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics\",\"volume\":\"62 6 Pt B\",\"pages\":\"8762-7\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2000-12-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1103/physreve.62.8762\",\"citationCount\":\"18\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1103/physreve.62.8762\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1103/physreve.62.8762","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
We present a method to enhance sampling of a given reaction coordinate by projecting part of the random thermal noise along a preferential direction. The approach is promising to study rough energy landscapes and highly activated barriers that can be overcome by increasing the attempt frequency. Furthermore it allows us to rescale a given reaction coordinate without biasing the configurational properties of the system. A major advantage of the method is its simplicity in the analytical derivation and numerical implementation.