Changelog

1.12.0 (stable) - 2018/03/22

Main new features (relative to 1.10.0):

• Improved User Guide: tutorials updated, new refactored projections tutorial available
• Compability with NGLview 1.0 visualization
• Support for multiple queues in Slurm and LSF
• Improvements in MOL2 reading and writing
• Introduced Membrane Builder
• Parameterization tooling gradual improvements

1.10.0 (stable) - 2017/10/25

Main new features (relative to 1.8.0):

• Parameterize reloaded

  • More robust Psi4 settings
  • New dihedral angle fitting procedure
  • Improvement on ESP partial charges calculation
  • Refactoring of the back-end
  • Parallelized local runs and improved configurations to run on clusters

• New cofactors and non-canonical residues added for Amber
• Improvements on MOL2 file reading and writing
• Update on AceCloudQueue to launch ACEMD jobs on AceCloud from HTMD

1.8.0 (stable) - 2017/07/17

Concomitant release of 1.9.0 (latest).

Main new features (relative to 1.6.0):

• Adds new metric for spherical coordinates (MetricSphericalCoordinate).
• Model.markovModel: automatic reduction of macrostates number
• Improves stability of builders, membrane tiling and equilibration protocol.
• Faster workflow from build to proteinprepare.
• Psi4 version updated to 1.1
• Improves treatment of atom alternative locations
• Adds MetricData.sampleRegion, which can return conformations from a specific region of data-space
• Improves file reading (CHARMM CRD CARD file format , ENT PDB files and gunzipped files).

1.6.0 (stable) - 2017/03/01

Concomitant release of 1.7.0 (latest).

Main new features (relative to 1.4.0):

• AdaptiveGoal implemented
• Parameterize tool released
• Apps changed for Queues
• New Metrics implemented: MetricSasa, MetricTMscore, MetricFluctuation
• Equilibration and Production protocols updated
• Documentation improved