feenstra at few.vu.nl
Fri May 20 10:11:37 CEST 2005
Alan Wilter Sousa da Silva wrote:
> Cut-off and rlist is still a cloudy matter to me.
OK, let's try to shed some light:
- every nstlist steps, the neighborlist is updated. Only atom pairs
within rlist get into the neigborlist.
- during neighborlist update, all 'long-range' (i.e. beyond rlist)
interactions are calculated as well. This can be long-range cut-off
(i.e., VdW up to rvdw and either Coulomb up to rcoul, or Coulomb by Ewald).
- every step, all interactions of atom pairs in the neighborlist (i.e.,
up to rlist) are calculated.
Does this help you?
> For instance, now I want Coulomb cut-off set 18 Angs. with Shift and vdW
> set 12 Angs with Cut-off, however rlist must be greater than rcoul and
> smaller than rvdW. How can I cope with that?
No, rlist need not be larger than rcoul. But, there have been issues
with grompp not recognizing valid combinations of cut-off settings.
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