SSAGES v0.8.0 alpha

What's New (v0.8.0)

• Added ANN sampling!
• More documentation updates
• Updates to examples
• Added Fourier and Chebyshev basis sets to BFS
• Added 3D ABF integrator
• Improved periodicity handling on grid
• Secondary structure CV bug fixes
• Improved Qbox integration

SSAGES v0.7.5 alpha

What's New (v0.7.5)

• Major documentation update!
• Major examples update!
• New generalized pairwise CV
• New secondary structure CVs (alpha and anti/parallel beta sheet RMSD)
• New CV logging capability
• CV selection by name in methods
• Updated unit tests
• Updated ABF integrators for periodic and non-periodic CVs
• Gromacs 2016.3 support!
• Many bug fixes!

SSAGES v0.7.0 alpha

What's New (v0.7.0)

• New simplified JSON syntax
• Support for multiple simultaneous methods!
• Eliminated boost dependency!
• CV selector for methods
• Argument forwarding for Gromacs
• Updated forward flux examples
• Significant under-the-hood improvements
• Fixed Gromacs auto-download

SSAGES v0.6.0 alpha

What's New (v0.6.0)

• Support for QBox first-principles MD engine
• Support for OpenMD engine
• Coordination number CV
• Polymer Rouse modes CV
• Box volume CV
• Virial contribution (NPT support) for some CVs and methods
• Updated examples and documentation
• New backend grid
• Grid-based metadynamics
• Updated forward flux sampling
• Fixed regression with string methods
• Performance and other improvements!

SSAGES v0.5.0 alpha

What's New (v0.5.0)

• Gromacs restart support
• New gyration tensor CVs
• Updated examples and documentation
• Metadynamics optimizations
• Better engine error handling
• More! (See commit log)

SSAGES v0.4.3 alpha

What's New (v0.4.3)

• Added time dependent umbrella centers (steered MD)
• Fixed biases resizing bug in ABF method

SSAGES v0.4.2 alpha

What's New

String method compile hotfix.