GROMACS

python API installation

Installing gromacs python API can be tricky. First gromacs has to be compiled using:

DGMXAPI=one
DGMX_BUILD_SHARED_LIBS=on
DGMX_PYTHON_PACKAGE=on

also it has to be installed so make sure that

DCMAKE_INSTALL_PREFIX

is set to the desired install directory

Note

make sure gromacs is compiled in simple precision, if not gmxapi installation gives problems.

Then there are some environment variables that should be set:

export GMXTOOLCHAINDIR=/installation_path/share/cmake/gromacs/
export GROMACS_DIR=/installation_path/share/cmake/gromacs/
export gmxapi_DIR=/installation_path/