Complete documentation, including installation instructions are in the Amber10.pdf file in the "amber10/doc" directory. Below is a brief roadmap for the installation process. Please note: you need to unpack both the AmberTools and Amber10 tar files. See the README_at file, or the installation section of doc/AmberTools.pdf, for full instructions. 1. Set up your environment: The AMBERHOME environment variable should point to the directory where you unpacked the tar file. For example: Using csh, tcsh, etc: setenv AMBERHOME /usr/local/amber10 Using sh, bash, zsh, etc: AMBERHOME=/usr/local/amber10 export AMBERHOME NOTE: Be sure to replace the "/usr/local" part above with whatever path is appropriate for your machine. You must add $AMBERHOME/exe to your PATH environment variable. ------------------------------------------------------------------------------ 2. Configure the system for AmberTools: cd $AMBERHOME/src ./configure_at -help (shows you the options) ./configure_at gcc (example: should work for most systems) 3. Compile the AmberTools codes: make -f Makefile_at 4. Run the test suite for AmberTools: cd $AMBERHOME/test; make -f Makefile_at test 5. Consult the documentation in $AMBERHOME/doc/AmberTools.pdf. ------------------------------------------------------------------------------ 6. Compile the basic AMBER distribution for a single cpu: a. Go to the Amber web site, http://amber.scripps.edu, and download any bug fixes for version 10.0 that may have been posted. There will be a file called "bugfix.all", which is used as follows: cd $AMBERHOME patch -p0 -N -r patch-rejects < bugfix.all b. go to the src directory below this one. cd $AMBERHOME/src c. run the configuration script: ./configure_amber g95 for the g95 compiler (./configure_amber --help will give instructions and options; At this point, do not specify any of the parallel options.) You may wish to examine (and edit) the config_amber.h file. d. compile and install the binaries into $AMBERHOME/exe: make serial 7. Test the basic AMBER distribution cd $AMBERHOME/test make test See the Users' Manual for comments on interpreting the test suite. 8. (Optional) Compile the code for parallel execution: If you want to run Amber in a parallel environment, see the manual for detailed instructions. At this point, you should also compile the PMEMD (particle-mesh Ewald molecular dynamics) program. (Note that, in spite of its name, this code now can do implicit solvent GB calculations as well.) See Chapter 7 of the Users' Manual, and $AMBERHOME/src/pmemd/README for instructions, and for reasons why you might find PMEMD useful. 9. Documentation The Users' manual is in $AMBERHOME/doc/amber10.pdf. Point your browser to $AMBERHOME/tutorials/index.html to access tutorial information. A variety of input and output files can also be found in the test and examples subdirectories.