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.
Mark
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