Transition path sampling with a one-point boundary scheme
Studying the motion of Lennard-Jones clusters in an external potential having a very narrow channel passage at the saddle point, we present a one-point boundary scheme to numerically sample transition (reaction) paths. This scheme does not require knowledge of the transition states (saddle points) o...
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| Veröffentlicht in: | The Journal of chemical physics 2003-12, Vol.119 (24), p.12749-12752 |
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| container_end_page | 12752 |
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| container_issue | 24 |
| container_start_page | 12749 |
| container_title | The Journal of chemical physics |
| container_volume | 119 |
| creator | Chen, L. Y. Nash, Patrick L. |
| description | Studying the motion of Lennard-Jones clusters in an external potential having a very narrow channel passage at the saddle point, we present a one-point boundary scheme to numerically sample transition (reaction) paths. This scheme does not require knowledge of the transition states (saddle points) or that of the final states. A transition path within a given time interval (0,tf) consists of an activation path during (0,tM) and a deactivation path during (tM,tf) (0 |
| doi_str_mv | 10.1063/1.1628219 |
| format | Article |
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Y. ; Nash, Patrick L.</creator><creatorcontrib>Chen, L. Y. ; Nash, Patrick L.</creatorcontrib><description>Studying the motion of Lennard-Jones clusters in an external potential having a very narrow channel passage at the saddle point, we present a one-point boundary scheme to numerically sample transition (reaction) paths. This scheme does not require knowledge of the transition states (saddle points) or that of the final states. A transition path within a given time interval (0,tf) consists of an activation path during (0,tM) and a deactivation path during (tM,tf) (0<tM<tf) joined at an intermediate time tM. The activation path is a solution to a Langevin equation with negative friction, while the deactivation path is that to a regular Langevin equation with positive friction. Each transition path so generated carries a determined statistical weight. Typical transition paths are found for two-particle and three-particle clusters. A two-particle cluster adjusts its orientation to the direction of the narrow channel and then slides through it. A three-particle cluster completes a transition by openning one of its three bonds, becoming linear, and sliding through the channel.</description><identifier>ISSN: 0021-9606</identifier><identifier>EISSN: 1089-7690</identifier><identifier>DOI: 10.1063/1.1628219</identifier><language>eng</language><ispartof>The Journal of chemical physics, 2003-12, Vol.119 (24), p.12749-12752</ispartof><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c227t-635faba295a44dfd296bbbf4938799d0dfe513fdd22a6e1f2ced051ea7937d763</citedby><cites>FETCH-LOGICAL-c227t-635faba295a44dfd296bbbf4938799d0dfe513fdd22a6e1f2ced051ea7937d763</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,777,781,27905,27906</link.rule.ids></links><search><creatorcontrib>Chen, L. Y.</creatorcontrib><creatorcontrib>Nash, Patrick L.</creatorcontrib><title>Transition path sampling with a one-point boundary scheme</title><title>The Journal of chemical physics</title><description>Studying the motion of Lennard-Jones clusters in an external potential having a very narrow channel passage at the saddle point, we present a one-point boundary scheme to numerically sample transition (reaction) paths. This scheme does not require knowledge of the transition states (saddle points) or that of the final states. A transition path within a given time interval (0,tf) consists of an activation path during (0,tM) and a deactivation path during (tM,tf) (0<tM<tf) joined at an intermediate time tM. The activation path is a solution to a Langevin equation with negative friction, while the deactivation path is that to a regular Langevin equation with positive friction. Each transition path so generated carries a determined statistical weight. Typical transition paths are found for two-particle and three-particle clusters. A two-particle cluster adjusts its orientation to the direction of the narrow channel and then slides through it. A three-particle cluster completes a transition by openning one of its three bonds, becoming linear, and sliding through the channel.</description><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2003</creationdate><recordtype>article</recordtype><recordid>eNotj81KxDAURoMoWEcXvkG2LjLee9MmzVIG_2DAzbguaZM4kWlakor49o44q8O3OXyHsVuENYKS97hGRS2hOWMVQmuEVgbOWQVAKIwCdcmuSvkEANRUV8zssk0lLnFKfLbLnhc7zoeYPvh3PC7Lp-TFPMW08H76Ss7mH16GvR_9NbsI9lD8zYkr9v70uNu8iO3b8-vmYSsGIr0IJZtge0umsXXtgiOj-r4PtZGtNsaBC75BGZwjsspjoME7aNBbbaR2WskVu_v3DnkqJfvQzTmOxx8dQvfX3GF3apa__VZJRg</recordid><startdate>20031222</startdate><enddate>20031222</enddate><creator>Chen, L. Y.</creator><creator>Nash, Patrick L.</creator><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>20031222</creationdate><title>Transition path sampling with a one-point boundary scheme</title><author>Chen, L. Y. ; Nash, Patrick L.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c227t-635faba295a44dfd296bbbf4938799d0dfe513fdd22a6e1f2ced051ea7937d763</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2003</creationdate><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Chen, L. Y.</creatorcontrib><creatorcontrib>Nash, Patrick L.</creatorcontrib><collection>CrossRef</collection><jtitle>The Journal of chemical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Chen, L. Y.</au><au>Nash, Patrick L.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Transition path sampling with a one-point boundary scheme</atitle><jtitle>The Journal of chemical physics</jtitle><date>2003-12-22</date><risdate>2003</risdate><volume>119</volume><issue>24</issue><spage>12749</spage><epage>12752</epage><pages>12749-12752</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><abstract>Studying the motion of Lennard-Jones clusters in an external potential having a very narrow channel passage at the saddle point, we present a one-point boundary scheme to numerically sample transition (reaction) paths. This scheme does not require knowledge of the transition states (saddle points) or that of the final states. A transition path within a given time interval (0,tf) consists of an activation path during (0,tM) and a deactivation path during (tM,tf) (0<tM<tf) joined at an intermediate time tM. The activation path is a solution to a Langevin equation with negative friction, while the deactivation path is that to a regular Langevin equation with positive friction. Each transition path so generated carries a determined statistical weight. Typical transition paths are found for two-particle and three-particle clusters. A two-particle cluster adjusts its orientation to the direction of the narrow channel and then slides through it. A three-particle cluster completes a transition by openning one of its three bonds, becoming linear, and sliding through the channel.</abstract><doi>10.1063/1.1628219</doi><tpages>4</tpages></addata></record> |
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| identifier | ISSN: 0021-9606 |
| ispartof | The Journal of chemical physics, 2003-12, Vol.119 (24), p.12749-12752 |
| issn | 0021-9606 1089-7690 |
| language | eng |
| recordid | cdi_crossref_primary_10_1063_1_1628219 |
| source | AIP Journals Complete; AIP Digital Archive |
| title | Transition path sampling with a one-point boundary scheme |
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