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