NA Highlight: Spectrally accurate fast Ewald summation

A new highly accurate method for the evaluation of forces resulting from electrostatic interactions has been developed.

In molecular dynamic simulations the evaluation of forces resulting from electrostatic interactions requires fast algorithms. Even so, it is often a bottle neck in simulations. A new highly accurate method for this has been developed. The new method has initiated a SeRC project in which the method is implemented in Gromacs and compared to existing state-of-the-art methods.

References

D. Lindbo and A.-K. Tornberg. (2011) “Spectral accuracy in fast Ewald-based methods for particle simulation.” J. Comput. Phys. 230, pp 844-8761