All About NAMD Source Code

  • Released Versions (choice of the wise)
  • Browse Online (updated nightly using doxygen)
  • Recent Revisions (updated nightly using cvs2html)
  • Bleeding-Edge (extracted from CVS every night)

  • Direct CVS Access (straight from CVS, may require Charm++ from nightly build source code)
    1. Request and receive a username and password from us.
    2. Run or add the following to your login scripts (replace "username"):
      alias namdcvs 'cvs -d :pserver:username@cvs.ks.uiuc.edu:/namd/cvsroot'
    3. namdcvs login (enter your password)
    4. In a directory that doesn't already contain a file or directory named namd2:
      namdcvs checkout namd2
    5. namdcvs logout

  • Using CVS Access With Downloaded Source Trees
    If you have made modifications to release or nightly build source code from 2013-09-27 or later there should be directories named "CVS" throughout the source tree. The file Root in these CVS directories should contain ":pserver:nobody@cvs.ks.uiuc.edu:/namd/cvsroot". To use CVS in such a source tree, first obtain a CVS username and password as described above, then either use the namdcvs alias as above, or use the following command to change "nobody" to your username (replace "NAMD_..._Source" and "username"):
    find NAMD_..._Source -name Root | xargs sed -i s/nobody/username/

Other Stuff You'll Need

  • Charm++ is included in all NAMD source code distributions.
  • C and C++ compilers (the Intel compiler has better performance than gcc).
  • CVS to download bleeding-edge NAMD and track your changes.
  • TCL and FFTW libraries
    • TCL to enable scripting features
    • FFTW to enable particle mesh Ewald (PME)
      • FFTW must be version 2.1.3 or 2.1.5; version 3.0 has a different API
      • FFTW must be single-precision, i.e., built with "--enable-type-prefix --enable-float"
    • Ensure compatibility by using our precompiled libraries. Note that Red Hat 9 broke compatibility with earlier libraries, so use the linux-redhat7 versions if you get link errors on an ancient system.
  • Cygwin if you're building on Windows.
  • VMD plugins to enable trajectory analysis are now included and built with the NAMD source code.

Building Charm++ and NAMD

Find the section "Compiling NAMD" in notes.txt in your source distribution for detailed instructions, including the correct version of Charm++ (and this is not CHARMM) to use. NAMD 2.5b2 and later include the appropriate Charm++ source code as charm.tar, so the following warning will never be needed again.

For NAMD 2.5b1 and earlier, please note that the directory structure of the current charm development tree is incompatible with versions prior to 2002-04-04. To get buildable versions you will need to download the module charm-5.4 rather than charm as stated in the release notes.

There is lots of good platform-specific building and porting information on NamdWiki.