| Date | Menu-Option | Description of Change |
|---|---|---|
| 210507 | Gr2d | .tif files can now be written by pressing the Tab key. |
| 201203 | .../i/i ... | Image files are now exclusively written in .tif format. |
| 201122 | rSf/i,j | Interfaces between entries can be calculated (i) and generated graphically (j). |
| 200219 | .../g/i | When reading .cif files equivalent positions of space groups where taken from program-intern tables. Now they are taken directly from the file, if given there. |
| 191202 | Dyn/v/w |
This new option allows to write out a sequence of frames of a dynamics
trajectory in bitmap format. These consecutively numbered files can be
used as basis for assembling a video-file by 3rd-party software.
The section 'Display' in the 'Beginners Corner' of Moloc's help has been supplemented correspondingly. |
| 181205 | nxr/l | This new option allows to add manually specifications of symmetry equivalent positions in cases where they are missing in a file or cannot be derived from the space-group definition. |
| 180804 | Linux | A new 64-bit Linux version is now available, because some providers do not support the 32-bit architecture any further. |
| 180804 | Mol3d -w6 | Ab initio structure generation failed in some cases. Corrected BUG |
| 180604 | .../g/n -t | When reading mol-files, charges may have been incorrect. Corrected BUG |
| 180305 | Mdfy -t | This option of the modification program, Mdfy, had to be mended. BUG |
| 180203 | geo/w/g Msrfvl -g | The quantity Vr (rotational volume) has been replaced by the more intuitive quantity Ve (extension volume) which is just the product of the three principal rms-extensions. |
| 180120 | geo/w/g | A (optional) graphical representation of the second-moment tensor has been added, which displays the three principal axes extensions. |
| 171027 | mch/s/r | This new option allows to print a rmsd table of the fragment atoms in the various entries. |
| 171027 | mch/m/q | This new option allows to print the rmsd of the specified atoms. |
| 170929 | Moloc | Finally, a way has been found to make mouse-driven view adjustment also working in Windows 10! |
| 170821 | Mcnf | The batch-version of Moloc's conformation analysis has been augmented by adding the ring-shape algorithm, which was previously only available in interactive mode. Assignment of the ring is automatized (see cnf/c/a). |
| 170821 | Mdfy | A new option, -tn, allows to modify a library of structures by searching the largest non-bridged ring, followed by trimming the ring's substituents to a maximum length of 'n'. |
| 170821 | cnf/c/a | For the ring-shape algorithm automatic assignment of the ring is performed. The largest non-bridged ring of rhe structure is identified. |
| 170821 | dYn/i/o | This additional option to interactive docking performs a search with varying initial orientation of the ligand. |
| 170803 | dYn/i | This new utility allows to dock a ligand interactively to a receptor by moving the ligand by hand. At any point a minimization of the energy can be performend, either by repositioning or by full minimization (optionally keeping internal degrees of freedom constrained). |
| 170711 | nxr/e | When generating crystal environments, Moloc generated duplicate copies (superimposed) in certain cases. This has been corrected. BUG |
| 170702 | .../g | When reading files with multiple entries Moloc asks for a library name for these entries. This did not work in all cases and has now been supplemented. |