The Computational Chemistry List (CCL)

http://www.ccl.net/

The Computational Chemistry List (CCL) was established on January 11, 1991, as an independent electronic forum for chemistry researchers and educators from around the world. If you want it to continue, please support it with your participation in discussions, contributing files to the CCL archives, use of its paid services and becoming its supporting member.

It is estimated that more than 3000 members in more than 50 countries are reading CCL messages regularly. Normally, the traffic does not exceed 20 messages a day. You can examine all past messages.

The discussions cover all aspects of computational chemistry; however, before posting, contributors are asked to read the instructions and regulations. Please SUPPORT CCL to ensure its continuing service to the community.

If you have problems sending mail to the list of subscribers or to CCL administrators, please use the  CCL MAIL WEB FORM . It skips the aggressive spam filters. If your email bounces from the ccl.net domain with the 5.7.1 error, please read the: spammers.txt for more information.

Remembering Charlie Bender, 1940 - 2007

CHECK IT OUT!!!

• 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 source domain.
• 2nd Edition of Prof. Lewars' Computational Chemistry 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 calculations.
  
• Original ZINDO manual -- manual pieces of the ZINDO manual circa 1996 and 1997
• ClearCase (software for revision control) terms demistified
  
• STERIMOL program (QCPE Program Number: QCMP093) available on CCL: http://www.ccl.net/cca/software/SOURCES/FORTRAN/STERIMOL/
• 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,  pdf )
• Five $1,150 CCG Excellence Student Travel Award Stipends Available for the Fall 2008 Philadelphia ACS National Meeting -- http://www.ccl.net/cca/info/excellence_student_travel_award.shtml
• The HP Outstanding Junior Faculty Award: http://www.ccl.net/cca/info/junior_faculty_award.shtml
• 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: http://www.ccl.net/chemistry/resources/overview/
• 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) -- http://www.ccl.net/cca/software/UNIX/sendmail/
• 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 FC6.
• 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: Learn More and Upload Now.
• Support CCL. A new range of services provide you with new opportunities to Support CCL: http://www.ccl.net/aboutccl/supporting.
• Prescreen your CCL Messages with regular expressions: http://www.ccl.net/chemistry/resources/tips/filter.shtml.
• Practice Perl Regular Expressions at: http://www.ccl.net/cgi-bin/ccl/regexp/test_re.pl but go through tutorial http://www.ccl.net/chemistry/resources/tips/regular_expressions.shtml first, if you do not know perl.
• New Web Subscription and Unsubscription Pages
• Job Advertising is now a paid service of CCL. See Positions offered Page for details. Please read Detailed Instructions on how to post your job opening announcement via Web Interface within minutes.
• Greylisting to fight spam http://www.ccl.net/cca/software/UNIX/greylisting/README.shtml
• Muonium Database http://mbaza.mm.com.pl
• Chemical Topics by Dave Young -- a collection of excellent overviews on important computational chemistry topics.
• MMFF94s Validation Suite now including planar trigonal nitrogen
• Force-field Evaluation Suite
• MMFF94 Validation Suite