openmm-experiments

Conda environment for C++ development with OpenMM.

Setting up the environment

Clone this repository and create the environment:

git clone https://github.com/snsinfu/openmm-experiments.git
cd openmm-experiments
conda env create -f environment.yml

The last command creates a conda environment named openmm-experiments, in which the conda distribution of OpenMM is installed.

Build and run an OpenMM program

Enter into the environment:

source activate openmm-experiments

and now you can compile OpenMM programs. Example:

c++ -std=c++14 smoke_test.cc -lOpenMM -Wl,-rpath,${CONDA_PREFIX}/lib
./a.out

The program should print "OK". The include path and the library location are automatically set via CPATH and LIBRARY_PATH environment variables. Still, you need to specify the -Wl,-rpath,... option to make the executable run correctly.