CCP4 v4.1 - now available!

P.J.Briggs pjx at dl.ac.uk
Tue Jan 30 05:59:28 EST 2001


     #########################################################
     #                                                       #
     #                   The CCP4 SUITE                      #
     #                                                       #
     #              -Computer Programs for                   #
     #            Macromolecular Crystallography             #
     #                                                       #
     #                     VERSION 4.1                       #
     #                                                       #
     #########################################################

     
                      ------ OUT NOW ! ------


The latest version of the CCP4 Suite for macromolecular crystallography
is now available on the CCP4 anonymous ftp server (ccp4a.dl.ac.uk or
148.79.112.134 - cd pub/ccp4/ccp4). The CCP4 Suite is mirrored in San
Diego at rosebud.sdsc.edu (directory /pub/sdsc/xtal/CCP4 ) and in Japan
at ftp2.protein.osaka-u.ac.jp (directory /mirror/ccp4/ccp4 ), but please
allow some time for the mirror sites to be upgraded to the new version.

The suite is available free to non-profit institutions, subject to a
completed license form being returned to the CCP4 secretary. A charge is
made to commercial users who should contact the CCP4 secretary at
ccp4 at ccp4.ac.uk to make arrangements. Further details on obtaining the
Suite can be found on the CCP4 web site
http://www.dl.ac.uk/CCP/CCP4/main.html

New in version 4.1:

REFMAC5
   This is a major new version of the refinement program which
   can now automatically prepare geometric restraints and identify
   disulphides, covalent bonds and cis-peptides prior to refinement
   (dispensing with PROTIN). Includes new libraries for nucleotides,
   sugars and some common ligands.
   A molecular SKETCHER is provided to create and modify monomer 
   library entries.
   REFMAC5 also offers an improved bulk solvent correction and the
   option of refining TLS parameters.

MOSFLM 6.10
   The data processing program MOSFLM is now included as part of the
   suite and will build automatically under the --with-x option of
   configure. On systems where this option is not supported, manual
   building of MOSFLM should still be possible.

The release also includes the following new programs:

   * ANISOANAL: analyses of model anisotropic U values
   * CAVENV: calculate macromolecular cavities & envelopes
   * COMBAT: prepare data for input to SCALA (replacement for ROTAPREP)
   * DTREK2MTZ: converts d*trek scalemerge output to MTZ format
   * FFFEAR: fitting model fragments into electron density
   * MAPSLICER: interactive viewer for map sections
   * ROTGEN: simulates X-ray diffraction rotation images

Updates to the graphical user interface CCP4i:

   * Installation: CCP4i no longer requires Tcl/Tk to be built with a
     non-default flag. It is best run using the bltwish interpreter.
   * New and updated tasks, including:
       * Monomer Library Sketcher (for graphics display of monomers and
         interface to Libcheck and the monomer geometry libraries).
       * New interfaces to: BAVERAGE, CONTACT, FFFEAR, DMMULTI, 
         DTREK2MTZ, SFTOOLS for SF analysis, SIGMAA, and WATERTIDY.

Other highlights in 4.1 include:

   * New versions of MOLREP, RSPS (4.2), DM (2.1), SCALA (2.7.5),
     MAPMASK and MAPROT
   * The MTZ file format has been expanded to include dataset-specific
     cell and wavelength information
   * Updated xdl_view library (4.4)
   * Option to include the LAPACK linear algebra package using
     --with-lapack configure switch
   * New CCP4i-based tutorial material, plus new "roadmaps" through the
     structure determination process.

Plus many, many minor changes....

Details of all the changes can be found in the CHANGES file in the
top-level directory ($CCP4), and in $CCP4/html/CHANGESinV4_1.html.

--
+++++++++++++++++++++++++++++++++++++++++++++++++++
Peter J Briggs, pjx at dl.ac.uk   Tel: +44 1925 603455
CCP4,         ccp4 at ccp4.ac.uk  Fax: +44 1925 603124
             http://www.dl.ac.uk/CCP/CCP4/main.html
Daresbury Laboratory, Daresbury, Warrington WA4 4AD
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