[gmx-users] generic hardware assembling for gromacs simulation

[Seketoulie Keretsu]

Dear Benson,

Thank you for answering .
I am using Centos 6. My current simulation time for protein-ligand
systems is about 1.6 ns/day. I am wondering if installing the GTX 1050
or GTX 970 can boost the output significantly (maybe 2 or 3 times more
?). I am installing just as mentioned below.

tar xfz gromacs-2018.4.tar.gz
cd gromacs-2018.4
mkdir build
cd build
cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON
make
make check
sudo make install
source /usr/local/gromacs/bin/GMXRC

Do i need to pass some other options during the configuration for the GPU?

Many thanks.

Seke