Sourav Ray
2016-Jul-06 20:03 UTC
[R] Performing Principal Cluster Analysis, k-means clustering etc. with PDB/DCD trajectory
Hello If someone knows how to convert an MD trajectory into a format acceptable to R or has done any of the above analyses, please let me know. Thanks and regards Sourav [[alternative HTML version deleted]]
David L Carlson
2016-Jul-07 15:04 UTC
[R] Performing Principal Cluster Analysis, k-means clustering etc. with PDB/DCD trajectory
A Google search turns up a possible place to start. Trajectory Analysis with Bio3D Bio3D1 is an R package that provides interactive tools for the analysis of bimolecular structure, sequence and simulation data. The aim of this document, termed a vignette2 in R parlance, is to provide a brief task-oriented introduction to basic molecular dynamics trajectory analysis with the Bio3D R package (Grant et al. 2006). http://thegrantlab.org/bio3d/tutorials/trajectory-analysis ------------------------------------- David L Carlson Department of Anthropology Texas A&M University College Station, TX 77840-4352 -----Original Message----- From: R-help [mailto:r-help-bounces at r-project.org] On Behalf Of Sourav Ray Sent: Wednesday, July 6, 2016 3:04 PM To: R-help at r-project.org Subject: [R] Performing Principal Cluster Analysis, k-means clustering etc. with PDB/DCD trajectory Hello If someone knows how to convert an MD trajectory into a format acceptable to R or has done any of the above analyses, please let me know. Thanks and regards Sourav [[alternative HTML version deleted]] ______________________________________________ R-help at r-project.org mailing list -- To UNSUBSCRIBE and more, see https://stat.ethz.ch/mailman/listinfo/r-help PLEASE do read the posting guide http://www.R-project.org/posting-guide.html and provide commented, minimal, self-contained, reproducible code.