Tinker Installation Instructions

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March 9, 2010

Tinker Installation Instructions

Download a copy of the Tinker source code
Visit the Tinker homepage and download a copy of the Tinker Full Distribution (GNU gzip)

Uncompress the archive
% su
# cd /usr/local
# tar xzf {download_dir}/tinker.tar.gz
# chown -R root:root tinker

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)

Compile Tinker
# make

Install Tinker
# cd /usr/local/tinker
# mkdir bin
# cp -p source/*.x bin/

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

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: 5.0
- 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

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')