[gmx-users] ns_type = simple not implemented?
lindahl at stanford.edu
Fri Jul 12 02:30:55 CEST 2002
Amit Garg wrote:
> I have created RNA Go models and running them throuhg gromacs 3.1.4
> In my mdp file I specify ns_type = simple but grompp complains the
> algorithm is not implemented.
> Another installation of gromacs in my lab has the same problem so I am
> wondering if a) this is a bug or b) I am missing some files
I would guess the error message you're getting is that we haven't
implemented the 'simple' algorithm for twin-range neighborsearching.
This is because 'simple' is extremely expensive (order N*N) and normally
you would only use it for reference.
If you have a periodic system, you should use 'grid' neighborsearching
If you are simulating in vacuuo, there's no water, so you won't really
gain anything by having separate short/long range cutoffs....
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