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 1.4.3
- JSON for Modern C++ 3.7.3
- GEMMI 0.4.7
- pybind11 2.5.0
Tested on Fedora 32-36 and Ubuntu 20.04-22.04. 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 installRather than installing all dependencies, you can run ChargeFW2 directly in a docker container:
$ cd docker
$ docker build -t chargefw2 .
$ docker run -it chargefw2The documentation for the application and its Python bindings is located in the doc folder.
If you found ChargeFW2 or Atomic Charge Calculator II helpful, please cite: Raček, T., Schindler, O., Toušek, D., Horský, V., Berka, K., Koča, J., & Svobodová, R. (2020). Atomic Charge Calculator II: web-based tool for the calculation of partial atomic charges. Nucleic Acids Research.