Wednesday, October 15, 2008


GROMACS 4 was recently released. Installing using the Intel compilers and MKL for FFTW was the same as with 3.3.3.

See my previous post for full instruction. Please note the lines to change in configure are now 26595 and 26663.

Also note the test set hasn't been updated for version 4, so keep and eye out for that.