[gmx-users] The meaning of rlist, rvdm and rcolumn
feenstra at chem.vu.nl
Tue Jul 27 13:38:57 CEST 2004
Li Dawei wrote:
> 1, In every nstlist steps, neighbor will be build. And the neighbor list
> contains pairs whose distance is shorter than rvdw or rcoul.
> 2, Only paris whose distance is shorter than rlist will be calculated in
> each step?
> If this is the case, the actual cut-off is rlist?
No. Forces for distances up to rvdw and rcoul are evaluated each
nstlist steps, and these forces are used till the next update (nstlist
steps later). Forces for distanes < rlist are evaluated each step.
> Am I rihgt? Another problem is that grompp still report that rlist>rvdm
> is an error even vmdtypw is set to shift.
I wouldn't be surprized if the manual and the code for shift disagree...
IIRC, this has been discussed before on the list, have you searched for this?
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