Hallo,
I have a problem with the Ewald summation. If I use it in the Forcite Tool (for example for the electrostatic terms) there is an warning in the output. I did not understand what the problem is. Here the part of the output (in this case only a energy calculation, no optimization):
Forcefield : Dreiding
Electrostatic terms:
Summation method : Ewald
Accuracy : 0.001 kcal/mol
Buffer width : 0.5 A
van der Waals terms:
Summation method : Atom based
Truncation method : Cubic spline
Cutoff distance : 8.5 A
Spline width : 1 A
Buffer width : 0.5 A
Hydrogen bond terms:
Summation method : Atom based
Truncation method : Cubic spline
Cutoff distance : 4.5 A
Spline width : 0.5 A
Buffer width : 0.5 A
---- Current structure ----
Warning. An Ewald summation has been chosen for the electrostatic terms. The current
implementation assumes that all interactions are of the form F(1/Rij), but the forcefield
contains other terms.
They will all be treated as F(1/Rij).
What terms of the forcefield is mean here? Is it a problem that the form F(1/Rij) is treated? What does this warning mean?
Thank you
