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WebMO - Computational chemistry on the WWW
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December 12, 2018
Tinker Installation Instructions

  1. Download a copy of the Tinker source code
    Visit the Tinker homepage and download a copy of the Tinker Full Distribution (GNU gzip)
  2. Uncompress the archive
    $ su
    # cd /usr/local
    # tar xzf {download_dir}/tinker.tar.gz
    # chown -R root:root tinker
  3. Copy and update the Makefile
    # cd /usr/local/tinker
    # cp make/Makefile source/
    # cd source
    # vi Makefile
    (Comment out the inappropriate machine/compiler combination, and uncomment the appropriate combination; update compiler path if necessary)
  4. Compile Tinker
    # make
  5. Install Tinker
    # cd /usr/local/tinker
    # mkdir bin
    # cp -p source/*.x bin/
    # exit
  6. Run a test job from the command line
    $ cp /usr/local/tinker/example/benzene.* ~/
    $ vi benzene.key
    (Edit the parameters line to point to /usr/local/tinker/params/mm3)
    $ /usr/local/tinker/bin/analyze.x benzene
  7. Configure WebMO to use Tinker as a computational engine
    • Login to WebMO as user 'admin'
    • Click 'Interface Manager' to enable the interfaces to any computational chemistry packages that you have installed on your system
    • Click the 'Enable' icon for Tinker
    • Click the 'Edit' icon to configure the Tinker interface
    • Verify that the entries are correct; if necessary, edit entries and click Submit
      • Tinker version: 7.1.3
      • Tinker binary directory: /usr/local/tinker/bin
      • Tinker binary extension: x
      • Tinker parameter directory: /usr/local/tinker/params
    • Click 'Return', 'Return to Admin', and 'Logout' to exit the WebMO administration page
  8. Login as a WebMO user, and run a test job using Tinker as the computational engine
  9. Workarounds
    • For the g77 compiler, make the following changes in openend.f:
      c     open (unit=iunit,file=name,status='old',position='append')
            open (unit=iunit,file=name,status='old',access='append')

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