Having said that, I never ended up using the GPU-enabled gromacs for which I built openmm, so it was all an enormous waste of time -- for those of you thinking about GPU/Gromacs know this:
* not all graphics cards are supported or worth supporting
* there's no speed-up for explicit solvent molecules, and what else would you use gromacs or MD for?
* consumer-grade graphics cards get very hot
I make no attempt at ferreting out what packages are needed other than what I'm explicitly prompted for. Look at http://verahill.blogspot.com.au/2012/01/debian-testing-64-wheezy_20.html for an indication of what you might need.
Also, I already have openmm 4.0 installed, so e.g. paths and other things defined in the post above are still active.
Register with simtk.org and download the source file.
sudo apt-get install cmake-curses-gui libgccxml-dev gccxml nvidia-cuda-toolkit
unzip -x OpenMM4.1-Source.zipe
ccmake -i ../OpenMM4.1-Source/
It'll say Empty Cache. Hit c which will populate the list.
I think we can ignore the EMU libs since they do device emulation. I never figured out what the CUT program was and it's not mentioned in the manual from what I can see.
These are the settings I chose -- I had problems before setting the OPENCL parts (in red) to off.
Make your changes and hit c again, then hit g which brings you back to the terminal.
make -d|tee make.log
If all goes well you'll see
126/126 Test #126: TestParser ...................................... Passed 0.02 sec
100% tests passed, 0 tests failed out of 126
Total Test time (real) = 345.83 sec
-- Installing: /home/verahill/.openmm/examples/Makefile
-- Installing: /home/verahill/.openmm/examples/NMakefile
-- Installing: /home/verahill/.openmm/examples/MakefileNotes.txt
-- Installing: /home/verahill/.openmm/examples/Empty.cpp
And you are done!
tree ~/.openmm/ -L 4 -d
| |-- api-c++
| `-- api-python
| `-- VisualStudio
| `-- openmm
| |-- internal
| `-- serialization
| `-- plugins