Molecular dynamics simulation with stochastically constrained pressure

Molecular dynamics simulation with stochastically constrained pressure

The authors propose a new algorithm for molecular dynamics simulation. The method includes a Monte Carlo scheme for incrementing the dilation rate in the equations of motion. The new algorithm needs no extra computation and the dynamics of the system preserves its continuity. Application of this app...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:The Journal of chemical physics 2007-05, Vol.126 (18), p.184111-184111-4
1. Verfasser: Baranyai, András
Format: Artikel
Sprache:eng
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
container_end_page 184111-4
container_issue 18
container_start_page 184111
container_title The Journal of chemical physics
container_volume 126
creator Baranyai, András
description The authors propose a new algorithm for molecular dynamics simulation. The method includes a Monte Carlo scheme for incrementing the dilation rate in the equations of motion. The new algorithm needs no extra computation and the dynamics of the system preserves its continuity. Application of this approach is very advantageous for models where the derivation and the computation of the pressure is time consuming. The authors present results of model calculations.
doi_str_mv 10.1063/1.2730511
format Article
fullrecord <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_70513672</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>70513672</sourcerecordid><originalsourceid>FETCH-LOGICAL-c338t-6df536887d73eded9d981415f530aad14fdc1dda163a666dcf765a5dfc8a6a0e3</originalsourceid><addsrcrecordid>eNp10E9LAzEQh-Egiq3Vg19A9iR4WJ3ZdJPdiyDFqlDxoucQkyyN7J-aySL99q521ZOngeHld3gYO0W4RBD8Ci8zySFH3GNThKJMpShhn00BMkxLAWLCjojeAABlNj9kE5Q5FLIUU7Z87Gpn-lqHxG5b3XhDCflmeETftcmHj-uEYmfWmqI3uq63ielaikH71tlkExxRH9wxO6h0Te5kvDP2srx9Xtynq6e7h8XNKjWcFzEVtsq5KAppJXfW2dKWBc4xH76gtcV5ZQ1aq1FwLYSwppIi17mtTKGFBsdn7Hy3uwnde-8oqsaTcXWtW9f1pOSgwIXMhvBiF5rQEQVXqU3wjQ5bhaC-0BSqEW1oz8bR_rVx9q8clYbgeheQ8fEb5v-1X0_146mIfwKhaX4Y</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>70513672</pqid></control><display><type>article</type><title>Molecular dynamics simulation with stochastically constrained pressure</title><source>AIP Journals Complete</source><source>AIP Digital Archive</source><creator>Baranyai, András</creator><creatorcontrib>Baranyai, András</creatorcontrib><description>The authors propose a new algorithm for molecular dynamics simulation. The method includes a Monte Carlo scheme for incrementing the dilation rate in the equations of motion. The new algorithm needs no extra computation and the dynamics of the system preserves its continuity. Application of this approach is very advantageous for models where the derivation and the computation of the pressure is time consuming. The authors present results of model calculations.</description><identifier>ISSN: 0021-9606</identifier><identifier>EISSN: 1089-7690</identifier><identifier>DOI: 10.1063/1.2730511</identifier><identifier>PMID: 17508796</identifier><identifier>CODEN: JCPSA6</identifier><language>eng</language><publisher>United States: American Institute of Physics</publisher><ispartof>The Journal of chemical physics, 2007-05, Vol.126 (18), p.184111-184111-4</ispartof><rights>2007 American Institute of Physics</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c338t-6df536887d73eded9d981415f530aad14fdc1dda163a666dcf765a5dfc8a6a0e3</citedby><cites>FETCH-LOGICAL-c338t-6df536887d73eded9d981415f530aad14fdc1dda163a666dcf765a5dfc8a6a0e3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,776,780,790,1553,4498,27901,27902</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/17508796$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Baranyai, András</creatorcontrib><title>Molecular dynamics simulation with stochastically constrained pressure</title><title>The Journal of chemical physics</title><addtitle>J Chem Phys</addtitle><description>The authors propose a new algorithm for molecular dynamics simulation. The method includes a Monte Carlo scheme for incrementing the dilation rate in the equations of motion. The new algorithm needs no extra computation and the dynamics of the system preserves its continuity. Application of this approach is very advantageous for models where the derivation and the computation of the pressure is time consuming. The authors present results of model calculations.</description><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2007</creationdate><recordtype>article</recordtype><recordid>eNp10E9LAzEQh-Egiq3Vg19A9iR4WJ3ZdJPdiyDFqlDxoucQkyyN7J-aySL99q521ZOngeHld3gYO0W4RBD8Ci8zySFH3GNThKJMpShhn00BMkxLAWLCjojeAABlNj9kE5Q5FLIUU7Z87Gpn-lqHxG5b3XhDCflmeETftcmHj-uEYmfWmqI3uq63ielaikH71tlkExxRH9wxO6h0Te5kvDP2srx9Xtynq6e7h8XNKjWcFzEVtsq5KAppJXfW2dKWBc4xH76gtcV5ZQ1aq1FwLYSwppIi17mtTKGFBsdn7Hy3uwnde-8oqsaTcXWtW9f1pOSgwIXMhvBiF5rQEQVXqU3wjQ5bhaC-0BSqEW1oz8bR_rVx9q8clYbgeheQ8fEb5v-1X0_146mIfwKhaX4Y</recordid><startdate>20070514</startdate><enddate>20070514</enddate><creator>Baranyai, András</creator><general>American Institute of Physics</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope></search><sort><creationdate>20070514</creationdate><title>Molecular dynamics simulation with stochastically constrained pressure</title><author>Baranyai, András</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c338t-6df536887d73eded9d981415f530aad14fdc1dda163a666dcf765a5dfc8a6a0e3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2007</creationdate><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Baranyai, András</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>The Journal of chemical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Baranyai, András</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Molecular dynamics simulation with stochastically constrained pressure</atitle><jtitle>The Journal of chemical physics</jtitle><addtitle>J Chem Phys</addtitle><date>2007-05-14</date><risdate>2007</risdate><volume>126</volume><issue>18</issue><spage>184111</spage><epage>184111-4</epage><pages>184111-184111-4</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><coden>JCPSA6</coden><abstract>The authors propose a new algorithm for molecular dynamics simulation. The method includes a Monte Carlo scheme for incrementing the dilation rate in the equations of motion. The new algorithm needs no extra computation and the dynamics of the system preserves its continuity. Application of this approach is very advantageous for models where the derivation and the computation of the pressure is time consuming. The authors present results of model calculations.</abstract><cop>United States</cop><pub>American Institute of Physics</pub><pmid>17508796</pmid><doi>10.1063/1.2730511</doi><tpages>1</tpages></addata></record>
fulltext fulltext
identifier ISSN: 0021-9606
ispartof The Journal of chemical physics, 2007-05, Vol.126 (18), p.184111-184111-4
issn 0021-9606
1089-7690
language eng
recordid cdi_proquest_miscellaneous_70513672
source AIP Journals Complete; AIP Digital Archive
title Molecular dynamics simulation with stochastically constrained pressure
url https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-02-02T10%3A09%3A24IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Molecular%20dynamics%20simulation%20with%20stochastically%20constrained%20pressure&rft.jtitle=The%20Journal%20of%20chemical%20physics&rft.au=Baranyai,%20Andr%C3%A1s&rft.date=2007-05-14&rft.volume=126&rft.issue=18&rft.spage=184111&rft.epage=184111-4&rft.pages=184111-184111-4&rft.issn=0021-9606&rft.eissn=1089-7690&rft.coden=JCPSA6&rft_id=info:doi/10.1063/1.2730511&rft_dat=%3Cproquest_cross%3E70513672%3C/proquest_cross%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=70513672&rft_id=info:pmid/17508796&rfr_iscdi=true