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
Main new features (relative to 1.8.0):
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
Concomitant release of 1.9.0 (latest).
Main new features (relative to 1.6.0):
Adds new metric for spherical coordinates (
Model.markovModel: automatic reduction of macrostates number
Improves stability of builders, membrane tiling and equilibration protocol.
Faster workflow from build to
Psi4 version updated to 1.1
Improves treatment of atom alternative locations
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).
Concomitant release of 1.7.0 (latest).
Main new features (relative to 1.4.0):
Parameterize tool released
Apps changed for Queues
New Metrics implemented: MetricSasa, MetricTMscore, MetricFluctuation
Equilibration and Production protocols updated