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Grcarma: A fully automated task‐oriented interface for the analysis of molecular dynamics trajectories

2013; Wiley; Volume: 34; Issue: 26 Linguagem: Inglês

10.1002/jcc.23381

1096-987X

Panagiotis I. Koukos, Nicholas M. Glykos,

Microbial Metabolic Engineering and Bioproduction

We report the availability of grcarma, a program encoding for a fully automated set of tasks aiming to simplify the analysis of molecular dynamics trajectories of biological macromolecules. It is a cross-platform, Perl/Tk-based front-end to the program carma and is designed to facilitate the needs of the novice as well as those of the expert user, while at the same time maintaining a user-friendly and intuitive design. Particular emphasis was given to the automation of several tedious tasks, such as extraction of clusters of structures based on dihedral and Cartesian principal component analysis, secondary structure analysis, calculation and display of root-meansquare deviation (RMSD) matrices, calculation of entropy, calculation and analysis of variance–covariance matrices, calculation of the fraction of native contacts, etc. The program is free-open source software available immediately for download.