[gmx-users] ewald_rtol parameter question
Mark.Abraham at anu.edu.au
Wed Feb 18 15:53:47 CET 2009
Claus Valka wrote:
> I would like to ask you a (simple) clarification question:
> Reading the manual and equations 4.158 up to 4.160 there is a
> convergence parameter b (with hellenic letters β).
> I would like to ask you whether this parameter is the same as the
> ewald_rtol that I come accross in the manual.
> If it is not, is there any
> function between those two quantities?
Yes. It's something like erfc(R)/R <= ewald_rtol for R = beta *
rcoulomb. That is, beta is controlled by the value of the two parameters
so that the contributions to the direct-space sum from charges outside
rcoulomb are negligibly small. Check the Darden papers referenced from
the GROMACS manual for details. GROMACS reports the value of 1/beta in
the .log file, IIRC.
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