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Dec 14, 2010

MSMBuilder 1.0 released

By Greg Bowman

We've released MSMBuilder 1.0 and are already working hard on version 2.0.

New features in version 1.0 include: adaptive sampling (i.e., the ability to identify where new simulations should be run to improve a model as efficiently as possible), sparse matrices at the microstate level to allow for tens of thousands of states, additional robust kinetic clustering algorithms (simplex version of PCCA, also called PCCA+), storage of matrices in text files instead of pickled objects to make data more accessible, compatibility with gromacs 4.5.x, Bayesian model comparison features, and experimental code for creating diagrams of the highest flux pathways between sets of states (aka TPT figures).

You can download the latest version of MSMBuilder at http://simtk.org/home/msmbuilder.