离子共聚物的分子动力学模拟

computational methods in science and technology Pub Date : 2016-12-31 DOI:10.12921/CMST.2016.0000055

M. Dzięcielski, P. Knychala, M. Banaszak

{"title":"离子共聚物的分子动力学模拟","authors":"M. Dzięcielski, P. Knychala, M. Banaszak","doi":"10.12921/CMST.2016.0000055","DOIUrl":null,"url":null,"abstract":"Using GROMACS (a molecular dynamics package) we simulate ionic copolymers and compare the numerical results with those obtained by the lattice Monte Carlo simulations. While the results are qualitatively similar for both methods, the simulation times are significantly longer for the molecular dynamics simulations than those for the corresponding Monte Carlo runs.","PeriodicalId":10561,"journal":{"name":"computational methods in science and technology","volume":"10 1","pages":"187-196"},"PeriodicalIF":0.0000,"publicationDate":"2016-12-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Simulation of Ionic Copolymers by Molecular Dynamics\",\"authors\":\"M. Dzięcielski, P. Knychala, M. Banaszak\",\"doi\":\"10.12921/CMST.2016.0000055\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Using GROMACS (a molecular dynamics package) we simulate ionic copolymers and compare the numerical results with those obtained by the lattice Monte Carlo simulations. While the results are qualitatively similar for both methods, the simulation times are significantly longer for the molecular dynamics simulations than those for the corresponding Monte Carlo runs.\",\"PeriodicalId\":10561,\"journal\":{\"name\":\"computational methods in science and technology\",\"volume\":\"10 1\",\"pages\":\"187-196\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2016-12-31\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"computational methods in science and technology\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.12921/CMST.2016.0000055\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"computational methods in science and technology","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.12921/CMST.2016.0000055","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}

引用次数: 0

摘要

利用分子动力学软件GROMACS对离子共聚物进行了数值模拟，并与晶格蒙特卡罗模拟结果进行了比较。虽然两种方法的结果在质量上相似，但分子动力学模拟的模拟时间明显长于相应的蒙特卡罗运行。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

查看原文本刊更多论文

Simulation of Ionic Copolymers by Molecular Dynamics

Using GROMACS (a molecular dynamics package) we simulate ionic copolymers and compare the numerical results with those obtained by the lattice Monte Carlo simulations. While the results are qualitatively similar for both methods, the simulation times are significantly longer for the molecular dynamics simulations than those for the corresponding Monte Carlo runs.

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助

来源期刊

computational methods in science and technology

自引率

0.00%

发文量