![](/images/graphics-bg.png)
Relaxation Estimation of RMSD in Molecular Dynamics Immunosimulations
Joint Authors
Knapp, Bernhard
Schreiner, Wolfgang
Ilieva, Nevena
Karch, Rudolf
Source
Computational and Mathematical Methods in Medicine
Issue
Vol. 2012, Issue 2012 (31 Dec. 2012), pp.1-9, 9 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2012-09-16
Country of Publication
Egypt
No. of Pages
9
Main Subjects
Abstract EN
Molecular dynamics simulations have to be sufficiently long to draw reliable conclusions.
However, no method exists to prove that a simulation has converged.
We suggest the method of “lagged RMSD-analysis” as a tool to judge if an MD simulation has not yet run long enough.
The analysis is based on RMSD values between pairs of configurations separated by variable time intervals Δt.
Unless RMSD(Δt) has reached a stationary shape, the simulation has not yet converged.
American Psychological Association (APA)
Schreiner, Wolfgang& Karch, Rudolf& Knapp, Bernhard& Ilieva, Nevena. 2012. Relaxation Estimation of RMSD in Molecular Dynamics Immunosimulations. Computational and Mathematical Methods in Medicine،Vol. 2012, no. 2012, pp.1-9.
https://search.emarefa.net/detail/BIM-451757
Modern Language Association (MLA)
Schreiner, Wolfgang…[et al.]. Relaxation Estimation of RMSD in Molecular Dynamics Immunosimulations. Computational and Mathematical Methods in Medicine No. 2012 (2012), pp.1-9.
https://search.emarefa.net/detail/BIM-451757
American Medical Association (AMA)
Schreiner, Wolfgang& Karch, Rudolf& Knapp, Bernhard& Ilieva, Nevena. Relaxation Estimation of RMSD in Molecular Dynamics Immunosimulations. Computational and Mathematical Methods in Medicine. 2012. Vol. 2012, no. 2012, pp.1-9.
https://search.emarefa.net/detail/BIM-451757
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-451757