OpenMM Meld Plugin

This plugin defines two OpenMM Force subclasses: MeldForce and RdcForce. To install it, you'll first need to install OpenMM, Eigen3, and CUDA.

Building The Plugin

export OPENMM_DIR=/home/ec2-user/openmm
export OPENMM_INCLUDE_PATH=$OPENMM_DIR/include
export OPENMM_LIB_PATH=$OPENMM_DIR/lib
export LD_LIBRARY_PATH=$OPENMM_DIR/lib
export LD_LIBRARY_PATH=/opt/nvidia/cuda/lib:/opt/nvidia/cuda/lib64:$LD_LIBRARY_PATH
export OPENMM_CUDA_COMPILER=/opt/nvidia/cuda/bin/nvcc
export EIGEN3_INCLUDE_DIR=/usr/local/include/eigen3

git clone https://github.com/grollins/meld-openmm-plugin.git
cd meld-openmm-plugin
mkdir _build && cd _build
cmake .. -DCMAKE_INSTALL_PREFIX=/home/ec2-user/openmm
make
make test
make install
make PythonInstall

Documentation

C++ API