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Software news and updates carma: A molecular dynamics analysis program
Author(s) -
Glykos Nicholas M.
Publication year - 2006
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20482
Subject(s) - principal component analysis , computer science , eigenvalues and eigenvectors , covariance , graphics , software , trajectory , covariance and correlation , molecular dynamics , computer graphics , scale (ratio) , variance (accounting) , covariance matrix , algorithm , computational science , data mining , mathematics , artificial intelligence , computer graphics (images) , statistics , chemistry , computational chemistry , physics , accounting , quantum mechanics , astronomy , convergence of random variables , sum of normally distributed random variables , random variable , business , programming language
A computer program has been developed to aid the analysis of molecular dynamics trajectories. The program is tuned for macromolecular large‐scale problems and supports features such as removal of global translations‐rotations of the solute, calculation of average distance maps and their corresponding standard deviations, calculation of the variance‐covariance and cross‐correlation matrices, and principal component analysis of trajectories with the added ability to create artificial trajectories based on selected eigenvectors. Limited graphics (trajectory viewing) capabilities are also available. © 2006 Wiley Periodicals, Inc. J Comput Chem, 2006