11 September 2010|
Download the following softwares.
Gromacs Version : 4.5.1 (Link)
Intel C++ Compiler : 11.1 (Link)
Math Kernel Libraries : >= 6.0
Change the lines 24012 and 24057 in the configure file in the GROMACS directory as described below (line numbers specific for 4.5.1 build of GROMACS).
Run the configure script using the following command
Make sure the CPPFLAGS and LDFLAGS paths are pointing to the Math kernel library include directory and lib directory of your Intel compiler installation.
Once the installation is complete add the following line to your .profile file in your home directory