Enhanced sampling of general stochastic differential equations (SDEs)

The implementation of enhanced sampling algorithms in this package is largely based on modification of the code in colvars.

• Build:

1. (Optional) Download libtorch C++ library, in order to allow the use of collective variables (CVs) defined by a TorchScript model.

2. Configure

   mkdir build 
   cd build
   cmake ../cmake/CMakeLists.txt

To enable libtorch support, edit the generated CMakeCache.txt file, and set 1) COLVARS_SDE_TORCH to ON and 2) Torch_DIR to the path to libtorch (e.g. path/to/libtorch/share/cmake/Torch). Otherwise, set COLVARS_SDE_TORCH to OFF. Run

   cmake ../cmake/CMakeLists.txt

once again.

3. Compile

   make 
   make install

• Usage:

    colvars_sde params.cfg

An example is provided under examples/stiff_potential_2d.