dc.contributor.author | Lervik, Anders | |
dc.contributor.author | Riccardi, Enrico | |
dc.contributor.author | van Erp, Titus Sebastiaan | |
dc.date.accessioned | 2018-01-31T14:20:51Z | |
dc.date.available | 2018-01-31T14:20:51Z | |
dc.date.created | 2017-09-29T14:10:56Z | |
dc.date.issued | 2017 | |
dc.identifier.citation | Journal of Computational Chemistry. 2017, 38 (28), 2439-2451. | nb_NO |
dc.identifier.issn | 0192-8651 | |
dc.identifier.uri | http://hdl.handle.net/11250/2481054 | |
dc.description.abstract | Transition Path Sampling techniques are becoming common approaches in the study of rare events at the molecular scale. More efficient methods, such as transition interface sampling (TIS) and replica exchange transition interface sampling (RETIS), allow the investigation of rare events, e.g. chemical reactions and structural/morphological transitions, in a reasonable computational time. Here, we present pyretis, a Python library for performing TIS and RETIS simulations. pyretis directs molecular dynamics (MD) simulations in order to sample rare events with unbiased dynamics. pyretis is designed to be easily interfaced with any molecular simulation package and in the present release, it has been interfaced with GROMACS and CP2K, for classical and ab initio MD simulations, respectively. | nb_NO |
dc.language.iso | eng | nb_NO |
dc.publisher | Wiley | nb_NO |
dc.title | PyRETIS: A well-done, medium-sized python library for rare events | nb_NO |
dc.type | Journal article | nb_NO |
dc.description.version | submittedVersion | nb_NO |
dc.source.pagenumber | 2439-2451 | nb_NO |
dc.source.volume | 38 | nb_NO |
dc.source.journal | Journal of Computational Chemistry | nb_NO |
dc.source.issue | 28 | nb_NO |
dc.identifier.doi | 10.1002/jcc.24900 | |
dc.identifier.cristin | 1500510 | |
dc.relation.project | Norges forskningsråd: 250875 | nb_NO |
dc.relation.project | Norges forskningsråd: 237423 | nb_NO |
dc.relation.project | Norges forskningsråd: 267669 | nb_NO |
dc.description.localcode | This is the pre-peer reviewed version of the following article: [PyRETIS: A well-done, medium-sized python library for rare events], which has been published in final form at [http://onlinelibrary.wiley.com/doi/10.1002/jcc.24900/abstract]. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Self-Archiving. | nb_NO |
cristin.unitcode | 194,66,25,0 | |
cristin.unitname | Institutt for kjemi | |
cristin.ispublished | true | |
cristin.fulltext | preprint | |
cristin.qualitycode | 1 | |