Moloc Update History

Moloc carries a date, shown in the window title and as header of the main menu. Changes mentioned here are effective if they are older than your Moloc.

DateMenu-OptionDescription of Change
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
180203geo/w/g Msrfvl -g The quantity Vr (rotational volume) has been replaced by the more intuitive quantity Ve (extension volume) which is just the product of the three principal rms-extensions.
180120geo/w/g A (optional) graphical representation of the second-moment tensor has been added, which displays the three principal axes extensions.
171027mch/s/r This new option allows to print a rmsd table of the fragment atoms in the various entries.
171027mch/m/q This new option allows to print the rmsd of the specified atoms.
170929Moloc Finally, a way has been found to make mouse-driven view adjustment also working in Windows 10!
170821Mcnf 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).
170821Mdfy 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'.
170821cnf/c/a For the ring-shape algorithm automatic assignment of the ring is performed. The largest non-bridged ring of rhe structure is identified.
170821dYn/i/o This additional option to interactive docking performs a search with varying initial orientation of the ligand.
170803dYn/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).
170711nxr/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.