Welcome to the CCL Website!!!

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.

Remember to take a look at our POSITIONS OPEN (CCL Jobs) page

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 regular email to the list of subscribers or to CCL administrators, please tell me about it by using a secure form at Email To Administrator. Tell me about your problems. CCL is under constant attack from the scam of the Internet and gets 10k spam messages a day. It is also under constant break-in attacks that go in thousands a day. My server usage shows that it spends 99.99% of the CPU processing these threats. By necessity, I had to install very broad spam filters and your regular email is oftern rejected or even worse: it goes to a junk bin without telling you or me about it. If I was rejecting the spam, I would be spamming innocent victims whose addresses were used on the From: line by the scum or the Internet. Again, tell me about your problems, by including bounce message headers and the bounce text in the secure page above.
However, it will take me some time to look at your message. If you need to send email to CCL members pronto use the CCL MAIL WEB FORM. It skips some (but not all) 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 and send me a message via the Email To Administrator form.
I am sorry, but I am not sure how long I can run the CCL Forum. I cannot get any help, since the income from banners and job ads barely covers the physical costs of running the forum. At the same time I have to support my family with the full-time job (usually 1.5x full time job, since the 8am-4pm jobs do not come my way {:-)}).

Remembering Charlie Bender, 1940 - 2007

CHECK IT OUT!!!

• https://github.com/cyllab/ -- CalcUS, an open-source quantum chemistry web platform. It acts as interface and management tool for quantum calculations using ORCA, Gaussian or xtb available also in a cloud-based version https://calcus.cloud/. The packages are reviewed in a video: https://youtu.be/G_roFlSfv3Q
• Coarse-Grained Protein Models and Their Applications
• Installing Maven on Windows and Maven plugin in Eclipse,
• Installing Eclipse (a Integrated Programming Environment), Tomcat (a Web Server written in Java) on Windows
• Installing Java JDK on Windows in such a way that it works nicely with Cygwin and also makes your life easier
• Installing and Configuring Vagrant (a tool to create virtual machines in your computer, like your Windoz laptop), VirtualBox (a tool that allows you to run virtual machines) under Cygwin (the Linux environment for Windoz). Vagrant and Cygwin
• Installing SQLyog (A GUI to work with MySQL) on Windows PC
• Installing ActivePerl (perl for native Windows) on Windows PC
• Detailed guide of installing Cygwin Unix-like environment on the Windows PC
• Simple HF calculation (STO-3G) with only s orbitals for molecule HeH+
• https://server.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: https://server.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 -- https://server.ccl.net/cca/info/excellence_student_travel_award.shtml
• The HP Outstanding Junior Faculty Award: https://server.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: https://server.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) -- https://server.ccl.net/cca/software/UNIX/sendmail/
• Edutainment with Apache mod_perl2 on Fedora Core 6 (FC6) https://server.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: https://server.ccl.net/aboutccl/supporting.
• Prescreen your CCL Messages with regular expressions: https://server.ccl.net/chemistry/resources/tips/filter.shtml.
• 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 https://server.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
Disclaimer: No claims are made as to validity or suitability of information/data/software contained in this site. Use at your own risk.








[ CCL Home Page ]
[ About CCL ] [ Resources ] [ Search CCL ] [ Announcements ] [ Links ] [ E-mail us ]
[ Raw Version of this page ]

Modified: Wed Aug 21 01:48:02 2024 GMT

Page accessed 5089555 times since Sat Apr 17 04:18:06 1999 GMT