Sent to CCL by: "Radoslaw Kaminski" [rkaminski.rk#,#gmail.com] Hi everyone, Is there any program which can do 2D plots of electron density or deformation density and related properties calculated with Gaussian 03? All the best and thanks for help Radek KaminskiE-mail to subscribers: CHEMISTRY]~[ccl.net or use: http://www.ccl.net/cgi-bin/ccl/send_ccl_message E-mail to administrators: CHEMISTRY-REQUEST]~[ccl.net or use http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtml Before posting, check wait time at: http://www.ccl.net Job: http://www.ccl.net/jobs Conferences: http://server.ccl.net/chemistry/announcements/conferences/ Search Messages: http://www.ccl.net/htdig (login: ccl, Password: search)http://www.ccl.net/spammers.txt RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/

-- ...................................................................... __ / / Alfred Gil i Arranz C E / S / C A Departament de Sistemes /_/ Centre de Supercomputació de Catalunya Gran Capità, 2-4 (Edifici Nexus) · 08034 Barcelona T. 93 205 6464 · F. 93 205 6979 · agil]~[cesca.es ......................................................................

The new VEGA ZZ=20 2.3.0 is now available:
http://www.ddl.unimi.it/vega/download.htm

= **** New features ****

- Full = support for=20 NAMD 2 MD software with integrated graphic interface.
- InChI loader = and=20 saver. Loading an InChI structure without the auxiliary
data, = it's=20 automatically converted to 3D (VEGA ZZ only). Chirality and = E/Z
=20 geometry is automatically checked and fixed if wrong.
- AutoDock 4 = PDBQT=20 loader and saver.
- AutoDock 4 DLG trajectory loader.
- Mopac = loader for=20 geometry in Gaussian Z-matrix format.
- Command line version: = extraction of a=20 molecule from a database (SDF and
ZIP).
- Chiral atom = labels.
-=20 E/Z bond geometry monitors.
- The PDB loader is now compatible with = the=20 alternate locations.
- Remove apolar hydrogen.
- Molar = refractivity=20 calculation (Ghose & Crippen method).
- ChemSol plug-in for the=20 calculations of solvation free energies.
- Improved performances of = the=20 Molecule -> Fix menu function. Now it uses a
graph-based = routine to=20 find the molecules.
- PowerNet plug-in: added some on-line service = (ChEBI,=20 DrugBank, eMolecules,
ERRAT 2.0, Google, KEGG Compound, KEGG = Drug,=20 MMsINC, NIST Chemistry
WebBook, ProCheck, Prove, PubChem, = Super Drug,=20 VADAR, Verify3D and
WHAT_CHECK).
- New values in InfoXML = format:=20 chiralatms (list of the chiral atoms),
chiralnum (number of = chiral=20 atoms), ezbonds (list of the bonds with E/Z
geometry), gcmr = (Ghose=20 & Crippen molecular refractivity), eznum (number of
bonds = with E/Z=20 geometry), hbondacc (number of H-bond acceptor atoms),
= hbonddon=20 (number of H-bond donor atoms), realmols (real number of
= molecules),=20 rings (number of rings), torflexnum (number of flexible
= torsions) and=20 tornum (number of torsions).
- PropKa: updated to the 2.0 release and = the=20 Windows x64 version built by
gfortran.
- New icons in the = graphic=20 interface.
- New InChI copy special data types.
- Fix: peptide = builder=20 window cut when the desktop dpi are more than 96.
- Fix: Mopac loader = and=20 saver when the number of atoms is less than three.
- Fix: recognition = of the=20 Mopac Cartesian .arc files.
- Fix: PDB saver writing the TER record = with=20 residue name length less than
three characters.
- Fix: tube = rendering with big molecules and high spline resolution and
=20 hardware/software picture rendering.
- Fix: measure selection in the=20 trajectory analysis tool.
- Added the chirality information in the = IFF/RIFF=20 file format.
- New system variable: InChI, InChIAux, HbAcc, HbDon, = Sequence,=20 TotChiral,
TotEZ, TotHeavyAtm, TotHydrog, TotRealMol, TotRing, = VlogP.
- New extended commands: CopyText.
- New scripts: = AutoDock\Ligand.c=20 (prepare the current molecule to be docked
by AutoDock 4),=20 AutoDock\Receptor.c (prepare the current molecule to be
the = receptor=20 usable by AutoDock 4), Calculation\Copy properties.c (copy
= some=20 molecular properties to the clipboard), = Claculation\Druglikeness.c
=20 (check the druglikeness of a molecule), Database\DrugBank SDF fix.c=20 (fix
the not standard SDF files from DrugBank), = Trajectory\Anim=20 maker.c
(generate trajectories that can be rendered in video=20 files),
Trajectory\Automatic quenching.c (perform the = automatic=20 quenching of a MD
trajectory. New version) and Trajectory\Dump = energy.c (dump the energy of
each frame in a trajectory file). =

**** Update procedure ****

Start the setup and the = previous=20 release will be automatically updated.

**** Other updated = packages=20 ****

VEGA ZZ Live CD Creator 2.3.0 for Windows
VEGA 2.3.0 for = Linux=20 x86 32 bit
VEGA 2.3.0 for Linux x86 64 bit
VEGA 2.3.0 for = AmigaOS
VEGA=20 2.3.0 Localization Pack

**** Possible graphic cards problems=20 ****

Some Intel integrated adapters (e.g. GMA 900) don't support = the the=20 V-sync in
window mode and don't have the hardware anti-aliasing = feature.=20 Another problem
was found when the vertex buffer is enabled to trace = the=20 solid surfaces: some
tringles has a wrong vertex coordinates and = after few=20 time VEGA crashes.
Disable the vertex buffer in the surface property = to fix=20 the problem.

Best=20 regards

&n= bsp; =20 VEGA Developer Team