Hacked verison of OpenMM designed for running the McDaniel lab's QM/MM/PME code. Identical to Jesse's original hacked OpenMM code base expect updated to the newest verison of OpenMM (7.7.0). This update allows for the use of the OpenMM-Torch plugin, making neural network forcefields usable during QM/MM simulations.
When compiling on PACE, need to load the following modules:
- module load intel
- module load anaconda3
- module load cuda/10.0
Additionally need the following libraries installed to your conda environment:
- conda install -c conda-forge cmake make cython swig fftw doxygen numpy pydantic
- conda install -c psi4 gau2grid pint libgx
- conda install -c anaconda lxml scipy
Build_script.sh included in ./build which loads required environment/modules and compiles code based on OpenMM compilation instructions.