GROMACS version: 5.1.5
Dear All
I want to calculate the entropy of protein-ligand system for Gibbs free energy calculation by gmx covar,anaeig for which i need to minimize the structure with double precision gromacs as mentioned in the manual. I uninstalled previous single precision version and tried to compile double-precision version of gromacs 5.1.5 using:
sudo cmake … -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=OFF -DCMAKE_C_COMPILER=gcc -DGMX_DOUBLE=ON -DREGRESSIONTEST_PATH=/home/gsk/Downloads/regressiontests-5.1.5
sudo make check
sudo make install
source /usr/local/gromacs/bin/GMXRC
On checking the version, it still shows single precision version.
Have i skipped any step during the compilation and installation process?
Your help in this regard will be highly appreciated.
Thanks and Regards
Gagandeep SIngh