Table of contents
    1. 1. GROMACS 4.0.5

    Version as of 00:03, 27 Jan 2020

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    Installation should follow the normal instructions, except for the following considerations:

    • an installation of FFTW3 should be used. The Cygwin package of FFTW3 called fftw3 is in double precision, which can't combine with single-precision GROMACS, so you'll have to build a single-precision version yourself following the above instructions. If you've installed the fftw3 package, it'll be best to uninstall it using the Cygwin Setup program (to prevent it downloading and installing other updated packages while you do this, choose "Install from Local Directory" in the Cygwin Setup program).
    • GROMACS 4.5.5 is broken for threading under Cygwin. You must configure GROMACS with --disable-threads.

    GROMACS 4.0.5

    A procedure for installing GROMACS 4.0.5 has been posted to the gmx-users list.  Please see here for that procedure. Otherwise, follow the instructions above.

    Page last modified 08:31, 11 Mar 2012 by mabraham