v1.18.0

MolSimToolkit v1.18.0

Diff since v1.17.2

• Add get_frame function to retrieve specific frame from trajectory.

v1.17.2

MolSimToolkit v1.17.2

Diff since v1.17.1

• update AtomsBase compat entry.

v1.17.1

MolSimToolkit v1.17.1

Diff since v1.17.0

• Remove debugging show call and updated docs.

v1.17.0

MolSimToolkit v1.17.0

Diff since v1.16.0

• Implement most_representative_structure function (https://m3g.github.io/MolSimToolkit.jl/dev/miscelaneous/).

v1.16.0

MolSimToolkit v1.16.0

Diff since v1.15.1

New feature

• support for AbstractVector{PDBTools.Atom} in distances function

v1.15.1

MolSimToolkit v1.15.1

Diff since v1.15.0

v1.15.0

• documentation updates

v1.15.0

MolSimToolkit v1.15.0

Diff since v1.14.0

• Experimental new feature: reweighting of simualtions by perturbations.
• REMD heatmap now uses :bwr color scheme for :relative colorscale option, with white color for 1.0.

Merged pull requests:

• create Resampling function (#6) (@LV-IQ)

v1.14.0

MolSimToolkit v1.14.0

Diff since v1.13.1

New feature

• Methods for analyzing protein secondary structures along trajectories where implemented.

v1.13.1

MolSimToolkit v1.13.1

Diff since v1.13.0

• proper forward of custom kargs in MolSimStyle plotting