When using a local FFT library (MKL or FFT3W) be sure to check local precision matches target precision of your GROMACS build-DGMX_DOUBLE For MD simulations with gromacs double precision is not typically used. -DGMX_BUILD_OWN_FFTW=ON Instructs GROMACS to download, configure, and install its own FFT3W with appropriate precision.
DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON make make check sudo make install source /usr/local/gromacs/bin/GMXRC Introduction to Molecular Dynamics: Simulation of Lysozyme in Water. Posted: (1 months ago) Lysozyme in Water: The intent of this tutorial is to give new users a basic introduction into the. In order to place values with !, or |, which are otherwise escape characters, in the index, one must quote these characters in the \index command by putting a double quotation mark (') in front of them, and one can only place a ' in the index by quoting.
