GROMOS++ Software for the Analysis of Biomolecular Simulation Trajectories.

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dc.contributor.author Eichenberger, Andreas P
dc.contributor.author Allison, Jane R
dc.contributor.author Dolenc, Jožica
dc.contributor.author Geerke, Daan P
dc.contributor.author Horta, Bruno AC
dc.contributor.author Meier, Katharina
dc.contributor.author Oostenbrink, Chris
dc.contributor.author Schmid, Nathan
dc.contributor.author Steiner, Denise
dc.contributor.author Wang, Dongqi
dc.contributor.author van Gunsteren, Wilfred F
dc.coverage.spatial United States
dc.date.accessioned 2022-05-25T02:58:28Z
dc.date.available 2022-05-25T02:58:28Z
dc.date.issued 2011-10
dc.identifier.citation (2011). Journal of Chemical Theory and Computation, 7(10), 3379-3390.
dc.identifier.issn 1549-9618
dc.identifier.uri https://hdl.handle.net/2292/59493
dc.description.abstract GROMOS++ is a set of C++ programs for pre- and postprocessing of molecular dynamics simulation trajectories and as such is part of the GROningen MOlecular Simulation software for (bio)molecular simulation. It contains more than 70 programs that can be used to prepare data for the production of molecular simulation trajectories and to analyze these. These programs are reviewed and the various structural, dynamic, and thermodynamic quantities that can be analyzed using time series, correlation functions, and distributions are described together with technical aspects of their implementation in GROMOS. A few examples of the use of GROMOS++ for the analysis of MD trajectories are given. A full list of all GROMOS++ programs, together with an indication of their capabilities, is given in the Appendix .
dc.format.medium Print-Electronic
dc.language eng
dc.publisher American Chemical Society (ACS)
dc.relation.ispartofseries Journal of chemical theory and computation
dc.rights Items in ResearchSpace are protected by copyright, with all rights reserved, unless otherwise indicated. Previously published items are made available in accordance with the copyright policy of the publisher.
dc.rights.uri https://researchspace.auckland.ac.nz/docs/uoa-docs/rights.htm
dc.subject Science & Technology
dc.subject Physical Sciences
dc.subject Chemistry, Physical
dc.subject Physics, Atomic, Molecular & Chemical
dc.subject Chemistry
dc.subject Physics
dc.subject MOLECULAR-DYNAMICS SIMULATIONS
dc.subject FORCE-FIELD
dc.subject SECONDARY STRUCTURE
dc.subject PARAMETER SET
dc.subject FREE-ENERGY
dc.subject PROTEINS
dc.subject SOLVATION
dc.subject CHARMM
dc.subject DISTRIBUTIONS
dc.subject HEPTAPEPTIDE
dc.subject 0801 Artificial Intelligence and Image Processing
dc.subject 0307 Theoretical and Computational Chemistry
dc.subject 0601 Biochemistry and Cell Biology
dc.subject 0803 Computer Software
dc.title GROMOS++ Software for the Analysis of Biomolecular Simulation Trajectories.
dc.type Journal Article
dc.identifier.doi 10.1021/ct2003622
pubs.issue 10
pubs.begin-page 3379
pubs.volume 7
dc.date.updated 2022-04-28T03:37:37Z
dc.rights.holder Copyright: The author en
dc.identifier.pmid 26598168 (pubmed)
pubs.author-url https://www.ncbi.nlm.nih.gov/pubmed/26598168
pubs.end-page 3390
pubs.publication-status Published
dc.rights.accessrights http://purl.org/eprint/accessRights/RetrictedAccess en
pubs.subtype Journal Article
pubs.elements-id 739602
pubs.org-id Science
pubs.org-id Biological Sciences
dc.identifier.eissn 1549-9626
pubs.record-created-at-source-date 2022-04-28
pubs.online-publication-date 2011-09-16


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