During the II Congreso de Fisicoquímica Teórica y Computacional (December 2-4, 2008 - Choronì - Aragua - Venezuela), will be introduced the latest 2.3.0 release of our molecular modelling package. The new features are:
- Full support for NAMD 2 MD software with integrated graphic interface.
- InChI loader and saver. Loading an InChI structure without the auxiliary data, it's automatically converted to 3D (VEGA ZZ only). Chirality and E/Z geometry is automatically checked and fixed if wrong.
- AutoDock 4 PDBQT loader and saver.
- AutoDock 4 DLG trajectory loader.
- Mopac loader for geometry in Gaussian Z-matrix format.
- Command line version: extraction of a molecule from a database (SDF and ZIP).
- Chiral atom labels.
- E/Z bond geometry monitors.
- Remove apolar hydrogen.
- Molar refractivity calculation (Ghose & Crippen method).
- ChemSol plug-in for the calculations of solvation free energies.
- Some bug fixes and other interesting features.
This new release will be available before Christmas.
