hdl:10013/epic.31756
publisher:10.1002/jcc.21076

Efficient evaluation of sampling quality of molecular dynamics simulations by clustering of dihedral torsion angles and Sammon mapping


Frickenhaus, Stephan ORCID: https://orcid.org/0000-0002-0356-9791, Kannan, S. and Zacharias, M. ;
Contact
Stephan.Frickenhaus [ at ] awi.de

Abstract


Item Type
Article
Authors
Frickenhaus, Stephan ORCID: https://orcid.org/0000-0002-0356-9791, Kannan, S. and Zacharias, M. ;
Divisions
AWI Organizations > Infrastructure > Computing and Data Centre
Programs
Helmholtz Research Programs > MARCOPOLI (2004-2008) > CO-MARCOPOLI
Helmholtz Research Programs > MARCOPOLI (2004-2008) > CO3-Chemical Interactions - ecological function and effects
Publication Status
Published
Eprint ID
18295
DOI 10.1002/jcc.21076

Cite as
Frickenhaus, S. , Kannan, S. and Zacharias, M. (2009): Efficient evaluation of sampling quality of molecular dynamics simulations by clustering of dihedral torsion angles and Sammon mapping , Journal of Computational Chemistry, 30 (3), pp. 479-492 . doi: 10.1002/jcc.21076


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