Accelerated Poisson-Boltzmann calculations for static and dynamic systems

@article{Luo2002AcceleratedPC,
  title={Accelerated Poisson-Boltzmann calculations for static and dynamic systems},
  author={Ray Luo and Laurent David and Michael K. Gilson},
  journal={Journal of computational chemistry},
  year={2002},
  volume={23 13},
  pages={1244-53}
}
We report here an efficient implementation of the finite difference Poisson-Boltzmann solvent model based on the Modified Incomplete Cholsky Conjugate Gradient algorithm, which gives rather impressive performance for both static and dynamic systems. This is achieved by implementing the algorithm with Eisenstat's two optimizations, utilizing the… CONTINUE READING