[gmx-users] plain cutoff coulomb
Mark.Abraham at anu.edu.au
Tue Jun 2 10:24:37 CEST 2009
Cheong Wee Loong, Daniel wrote:
> Hi all,
> This seems like a really simple and silly question, but I have read
> through the manual and the archives and can’t seem to find anything
> about it.
> If I were to set coulombtype = cutoff, g_energy will still calculate
> Coul-LR term which suggests that Gromacs calculates some long range
> correction term for the coulomb interactions beyond the cut-off
> rcoulomb. But I can’t seem to find any explanation on how the
> interactions beyond rcoulomb is calculated when not using Ewald or PME.
> Can anyone enlighten me?
GROMACS uses twin-range cutoffs, so the LR term exists when coulombtype
= cutoff, rlist > rcoulomb, and is updated on nstlist steps, or
something similar. Search for "twin-range" in the manual.
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