Releases: Acellera/htmd
Releases · Acellera/htmd
HTMD latest version 1.13.1
HTMD stable version 1.12.0
- 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
HTMD stable version 1.10.0
- 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
HTMD stable version 1.8.0
- 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).
HTMD stable version 1.6.0
- AdaptiveGoal implemented
- Parameterize tool released
- Apps changed for Queues
- New Metrics implemented: MetricSasa, MetricTMscore, MetricFluctuation
- Equilibration and Production protocols updated
- Documentation improved