GridForce plugin for OpenMM

openmmgridforce is a plugin for the OpenMM toolkit for molecular simulations using a potential energy on grid points. Currently, the openmmgridforce plugin is available within the "reference implementation" of the OpenMM toolkit.

How to install from source

Requirements (Note: openmm used SWIG 3 for all builds)

• conda create -n omm3
• conda activate omm3
• conda install -c conda-forge openmm cmake netcdf4
• conda install -c conda-forge swig=3.0.12

on macOS-64

• conda install -c conda-forge clang_osx-64 clangxx_osx-64

on linux-64

• conda install -c conda-forge gcc_linux-64 gxx_linux-64

(Compile and install C++ codes)

• The current directory is at ./openmmgridforce. Modify 'CMakeLists.txt' as follows:

---(update where OpenMM is installed)---

SET(OPENMM_DIR "/Users/willow/opt/miniconda3/envs/omm3" CACHE PATH "Where OpenMM is installed")

• make a build directory

mkdir ../openmmgridforce_build

cd ../openmmgridforce_build

• type cmake

cmake ../openmmgridforce

• type make

make

• install (files will be installed into CMAKE_INSTALL_PREFIX)

make install

(Compile and install python wrapper)

• The current directory is at ./openmmgridforce/python
• swig: gridforceplugin.i --> GridForcePluginWrapper.cpp

(You need to provide a correct header directory where OpenMM and openmmgridforce are installed.)

swig -python -c++ -o GridForcePluginWrapper.cpp -I${OPENMM_DIR}/include gridforceplugin.i

• python setup.py build
• python setup.py install
• Now you can testify the Test*py.

python TestReferenceGridForce.py