v2.1.2

ComplexMixtures v2.1.2

Diff since v2.1.1

v2.1.1

ComplexMixtures v2.1.1

Diff since v2.1.0

• Improve error message when groups are not defined correctly.

v2.1.0

ComplexMixtures v2.1.0

Diff since v2.0.7

New feature:

• Add bulk_range option, and suggest to the user the definition of bulk_range in every example.

v2.0.7

ComplexMixtures v2.0.7

Diff since v2.0.6

• Add better error message for grid3D in the case where predefined groups are present.
• Fix docs for select_with_vmd.

v2.0.6

ComplexMixtures v2.0.6

Diff since v2.0.5

• fix usecutoff option. Closes #33

v1.4.1

ComplexMixtures v1.4.1

Diff since v1.4.0

• backport bugfix of usecutoff option.

Merged pull requests:

• Release 2.0.0 (#27) (@lmiq)

Closed issues:

• check indices of custom groups relative to atsel.indices array (#30)

v1.3.5

ComplexMixtures v1.3.5

Diff since v1.3.4

• Backport bugfix of usecutoff option.

Merged pull requests:

• Implemented frame_weights and legacy trajectory reading (#24) (@lmiq)
• Fixing coordnum (#25) (@lmiq)
• Release 2.0.0 (#27) (@lmiq)

Closed issues:

• check indices of custom groups relative to atsel.indices array (#30)

v2.0.5

ComplexMixtures v2.0.5

Diff since v2.0.4

• Fix bug in the computation of group contributions when using autocorrelation type of calculation, and the groups where defined non-sequentially among the molecular set.
• Include and update grid.vmd script for example1.

v2.0.4

ComplexMixtures v2.0.4

Diff since v2.0.3

• Add progress bar to grid function
• fix some example code

v2.0.3

ComplexMixtures v2.0.3

Diff since v2.0.2

• some simplications in example scripts