{"title":"顺序和平行分子力学计算","authors":"Davis N.J. White","doi":"10.1016/S0263-7855(96)00042-2","DOIUrl":null,"url":null,"abstract":"<div><p>This article describes a gradient algorithm for the computational optimization of model molecular structures, and discusses the various compromises inherent in the practical expression of the algorithm in a Fortran computer program (VULCAN) for both sequential and parallel computers. Details are given of some previously undiscussed properties of gradient algorithms; various acceleration techniques are compared: and some traps for the unwary are highlighted.</p></div>","PeriodicalId":73837,"journal":{"name":"Journal of molecular graphics","volume":"14 3","pages":"Pages 119-129"},"PeriodicalIF":0.0000,"publicationDate":"1996-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S0263-7855(96)00042-2","citationCount":"2","resultStr":"{\"title\":\"Sequential and parallel molecular mechanics calculations\",\"authors\":\"Davis N.J. White\",\"doi\":\"10.1016/S0263-7855(96)00042-2\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>This article describes a gradient algorithm for the computational optimization of model molecular structures, and discusses the various compromises inherent in the practical expression of the algorithm in a Fortran computer program (VULCAN) for both sequential and parallel computers. Details are given of some previously undiscussed properties of gradient algorithms; various acceleration techniques are compared: and some traps for the unwary are highlighted.</p></div>\",\"PeriodicalId\":73837,\"journal\":{\"name\":\"Journal of molecular graphics\",\"volume\":\"14 3\",\"pages\":\"Pages 119-129\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"1996-06-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1016/S0263-7855(96)00042-2\",\"citationCount\":\"2\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of molecular graphics\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0263785596000422\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of molecular graphics","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0263785596000422","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Sequential and parallel molecular mechanics calculations
This article describes a gradient algorithm for the computational optimization of model molecular structures, and discusses the various compromises inherent in the practical expression of the algorithm in a Fortran computer program (VULCAN) for both sequential and parallel computers. Details are given of some previously undiscussed properties of gradient algorithms; various acceleration techniques are compared: and some traps for the unwary are highlighted.
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