[gmx-users] ERROR: Twin-range neighbour searching (NS) with simple NS algorithm not implemented
David van der Spoel
spoel at xray.bmc.uu.se
Thu Jan 31 12:54:55 CET 2002
On Thu, 31 Jan 2002, Mehmet Suezen wrote:
>What may cause above error? As far as I understant from the manual
>following settings would be a legal.
>(ERROR:Twin-range neighbour searching (NS) with simple NS algorithm not
This is not an error, it is a missing feature.
It seems that you want to include all Coulomb interactions, but only very
limited Van der Waals. It would not be much more expensive to include
everything, easiest is just to set all cut=offs to zero (rlist,
rvdw,rcoulomb). However if there is a special reason why you want the very
short van der Waals interactions, you have to set
pbc = xyz
ns_type = grid
and then your cutoffs. The box should be twice the rcoulomb in that case.
Dr. David van der Spoel, Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576, 75123 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://zorn.bmc.uu.se/~spoel
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