|Date||Menu-Option||Description of Change
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The quantity Vr (rotational volume) has been replaced by the more intuitive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
A (optional) graphical representation of the second-moment tensor has
been added, which displays the three principal axes extensions.
This new option allows to print a rmsd table of the fragment atoms
in the various entries.
This new option allows to print the rmsd of the specified atoms.
Finally, a way has been found to make mouse-driven view adjustment also
working in Windows 10!
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).
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'.
For the ring-shape algorithm automatic assignment of the ring is
performed. The largest non-bridged ring of rhe structure is identified.
This additional option to interactive docking performs a search with
varying initial orientation of the ligand.
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
When generating crystal environments, Moloc generated duplicate
copies (superimposed) in certain cases. This has been corrected. BUG
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