I'm currently working with a system where the long range Coulomb interactions are described with the Ewald summation method.
I am using DL_POLY Classic. The Ewald summation method used is described in pages 46-48 in the user manual which I unfortunately can't link because of my low ranking.
I'm working with two papers which use the same computational methods. Again, I can't link anything but you can find the papers in arxiv. The names are
B. Guillot, N. Sator; Carbon dioxide in silicate melts: A molecular dynamics simulation study
B. Guillot, N. Sator; A computer simulation study of natural silicate melts. Part I: Low pressure properties
These papers describe the parameters as follows:
The long range coulombic interactions are accounted for by a Ewald sum with a constant $\alpha L= 5-7$ (where $\alpha$ is the width of the charge distribution on each ion and $L$ is the size of the simulation box) and cut off distance $(r_{cut})$ of 10 - 11 Å, the summation in the reciprocal space being evaluated for all $k$ vectors with $|k|L/2\pi<6-7$.
DL_POLY requires 4 values for ewald-summation, $\alpha~,k_{x},k_{y}$ and $k_{z}$, where (according to the user manual) $\alpha$ is the convergence parameter and $k_{x,y,z}$ are the maximum k-vector indexes in x,y or z-direction.
So now I would need to find out the correct convergence parameter and the values for $k_{x,y,z}$. Can I get these values straight from the data supplied in the paper, and if yes, how?