ISST Deca-Alanine
| Depositor | dc.contributor | Trstanova, Zofia | |
| Funder | dc.contributor.other | EPSRC - Engineering and Physical Sciences Research Council | en_UK |
| Data Creator | dc.creator | Martinsson, Anton | |
| Data Creator | dc.creator | Trstanova, Zofia | |
| Date Accessioned | dc.date.accessioned | 2019-01-29T15:35:54Z | |
| Date Available | dc.date.available | 2019-01-29T15:35:54Z | |
| Citation | dc.identifier.citation | Martinsson, Anton; Trstanova, Zofia. (2019). ISST Deca-Alanine, [dataset]. University of Edinburgh. School of Mathematics. https://doi.org/10.7488/ds/2491. | en |
| Persistent Identifier | dc.identifier.uri | https://hdl.handle.net/10283/3251 | |
| Persistent Identifier | dc.identifier.uri | https://doi.org/10.7488/ds/2491 | |
| Dataset Description (abstract) | dc.description.abstract | This dataset contains a deca-alanine trajectory analysed in paper "Local and Global Perspectives on Diffusion Maps in the Analysis of Molecular Systems" by Trstanova et.al. 2019. The trajectory was obtained using an implementation of the Infinite Switch Simulated Tempering method (Martinsson et. al 2018) within the MIST library with GROMACS. | en_UK |
| Dataset Description (TOC) | dc.description.tableofcontents | See GROMACS file format http://manual.gromacs.org/documentation/2016/user-guide/file-formats.html The ISST weights are in isst.out. | en_UK |
| Language | dc.language.iso | eng | en_UK |
| Publisher | dc.publisher | University of Edinburgh. School of Mathematics | en_UK |
| Relation (Is Referenced By) | dc.relation.isreferencedby | Local and Global Perspectives on Diffusion Maps in the Analysis of Molecular Systems, Trstanova, Leimkuhler, Lelievre, 2019 | en_UK |
| Rights | dc.rights | Creative Commons Attribution 4.0 International Public License | en |
| Subject | dc.subject | deca-alanine | en_UK |
| Subject | dc.subject | alanine-12 | en_UK |
| Subject | dc.subject | infinite switch simulated tempering | en_UK |
| Subject | dc.subject | diffusion-maps analysis | en_UK |
| Subject | dc.subject | enhanced sampling | en_UK |
| Subject | dc.subject | molecular dynamics | en_UK |
| Subject Classification | dc.subject.classification | Physical Sciences::Computational Physics | en_UK |
| Title | dc.title | ISST Deca-Alanine | en_UK |
| Alternative Title | dc.title.alternative | Infinite Switch Simulated Tempering trajectory | en_UK |
| Type | dc.type | dataset | en_UK |
zip file MD5 Checksum:
696b33ebe1208927a221582aeac5a421
