Application for computing partial atomic charges using selected empirical methods. ChargeFW2 is the computational core of Atomic Charge Calculator II.
See the short description of implemented methods.
- CMake 3.17
- GCC 10 or Clang 10
- Boost 1.69
- Eigen 3.3
- fmt 6.2.1
- nanoflann 1.3.0
- JSON for Modern C++ 3.7.3
- GEMMI 0.3.6
- pybind11 2.5.0
Tested on Fedora 32-34 and Ubuntu 20.04. Other version of the libraries might work too however this was not tested.
After downloading and unpacking the sources, run the following in the ChargeFW2 directory:
$ mkdir build
$ cd build
$ cmake .. -DCMAKE_INSTALL_PREFIX=<WHERE-TO-INSTALL> -DCMAKE_BUILD_TYPE=Release
$ make
$ make installThe documentation for the application and its Python bindings is located in the doc folder.