Rosetta3: An Object-Oriented Software Suite for the Simulation and Design of Macromolecules
Florian Richter, Monica Berrondo, Andrew Leaver‐Fay, James Thompson, Cooper, Seth, Daniel J. Mandell, Yih‐En Andrew Ban, William Sheffler, Brian A. Kuhlman, Ron Jacak, Paul Douglas Renfrew, Ian Davis, Oliver F. Lange, David A. Baker, Steven Macauley Lewis, Rhiju Das, Sarel Jacob Fleishman, David E. Kim, Tanja Kortemme, Sergey Lyskov · Carolina Digital Repository (University of North Carolina at Chapel Hill) · 2020
We have recently completed a full re-architecturing of the Rosetta molecular modeling program, generalizing and expanding its existing functionality. The new architecture enables the rapid prototyping of novel protocols by providing easy to use interfaces to powerful tools for molecular modeling. The source code of this rearchitecturing has been released as Rosetta3 and is freely available for academic use. At the time of its release, it contained 470,000 lines of code. Counting currently unpublished protocols at the time of this writing, the source includes 1,285,000 lines. Its rapid growth is a testament to its ease of use. This document describes the requirements for our new architecture, justifies the design decisions, sketches out central classes, and highlights a few of the common tasks that the new software can perform.