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- Simple HF calculation (STO-3G)
with only s orbitals for molecule HeH+
- http://www.ccl.net/cca/data/parm_at_Frosst/ -- An Informal
AMBER Small Molecule Force Field: parm@Frosst for biomolecules
(enzymes, DNA, peptides, etc.) in the
presence of complex
organic molecules such as inhibitor and cofactors.
- Silicos NV ports proprietary software into open
- 2nd Edition of Prof. Lewars'
scheduled for November 2010!
- Collection of Papers
and Slides on liquid crystals, organometallic compounds,
silanes, silicones, platinum catalysts, organophosphines, homogeneous,
heterogeneous catalysts, insulating glass sealants and Grignard reagents
by Prof. John H. MacMillan from Temple University.
- Gaussian Frequency Visualizer in Python
- NEWLEAD for Windows is now available
- input4bsse.py -- a python script
that will generate the necessary input files for BSSE correction
- Original ZINDO manual -- manual pieces of
the ZINDO manual circa 1996 and 1997
- ClearCase (software for revision control)
- STERIMOL program (QCPE Program Number: QCMP093)
available on CCL:
- Version 2008.10 of Molecular Operating Environment
(MOE) has been released: Read Press Release for more information.
- New Book by Errol G Lewars:
Modeling Marvels -- Computational Anticipation
of Novel Molecules with Springer.
- ASDN.NET: Contribute to public education and advertise
your research: http://asdn.net
- Alejandro Pisanty blog for Spanish speaking community
on Science and Education (in Spanish): http://pisanty.blogspot.com/
- OMEGA MULTI-CONFORMER DATABASES NOW COMPATIBLE WITH
MOE ( html,
- Five $1,150 CCG Excellence Student Travel Award
Stipends Available for the Fall 2008 Philadelphia ACS National Meeting --
- The HP Outstanding Junior Faculty Award:
- Two papers added to CCL Document Archives:
Protonate 3D: Assignment of Macromolecular Protonation
State and Geometry by Paul Labute and
Ligand Scaffold Replacement using MOE Pharmacophore Tools
by Alain Deschênes and Elizabeth Sourial. Please find them at:
- Eguations (with ready to cut/paste
source of forumulae in different formats), constants, units,
conversions, etc. at: http://equplus.net.
- sendmail, spamassassin and greylisting with
relaydelay under Fedora Core 6 (FC6) --
- Edutainment with Apache mod_perl2 on
Fedora Core 6 (FC6) http://www.ccl.net/cca/software/PERL/mod_perl
- New book:
Nanotechnology for Electronic Materials and
Devices is out!
Installing Java 6 on Fedora 7 (F7). Also links to FC5 and
- NEWLEAD for LINUX and Mac OSX -- automatic
generation of candidate structures for a given pharmacophore model
- MMCC Results Newsletter -- literature
survey of papers in molecular modeling and computational chemistry
- Upload Your Good Stuff to CCL Archives and share:
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- Greylisting to fight spam
- Muonium Database http://mbaza.mm.com.pl
- Chemical Topics by Dave Young -- a
collection of excellent overviews on important computational chemistry
- MMFF94s Validation Suite now including
planar trigonal nitrogen
- MMFF94 Validation Suite