OpenMM Nudged Elastic Band Plugin

0. Clone this project into the plugins directory, <openmm_source_dir>/plugins/.

1. Add the following lines to the root CMakeLists.txt in <OpenMMSrc>/CMakeLists.txt. This instructs the OpenMM CMake build system to build the NEB plugin.

# Nudged Elastic Band (NEB) Plugin
SET(OPENMM_BUILD_NEB_PLUGIN ON CACHE BOOL "Build NEB plugin")
SET(OPENMM_BUILD_NEB_PATH)
IF(OPENMM_BUILD_NEB_PLUGIN)
   SET(OPENMM_BUILD_NEB_PATH ${CMAKE_CURRENT_SOURCE_DIR}/plugins/neb)
   ADD_SUBDIRECTORY(plugins/neb)
ENDIF(OPENMM_BUILD_NEB_PLUGIN)

2. Copy over the wrappers directory from this git repository into <openmm_source_dir>, replacing the existing wrappers directory. This

3. Run cmake, and then make and make install.

4. If the python layer doesn't build automatically, cd into <open_build_directory>/python and run python setup.py install. You will probably have to set the OPENMM_LIB_PATH and OPENMM_INCLUDE_PATH.