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