On Sun, Nov 30, 2014, Jorgen Simonsen wrote:
>
> I am trying to generate a molecule with dummy charges distributed around it
> - but I am getting some problems when I try to minimize it with amber12 :
>
> EXTRA POINTS: nnb too small!
> nnb,ntot = 22 60
It's hard to be of help without more information. It sounds like you are
trying to use unconventional extra points (i.e designing your own, and not
using things already in the Amber library.) This requires a (farily deep)
understanding of how extra points are handled inside the code. The types of
extra points allowed is limited to a small number of options: see the code
in extra_pts.F90.
....hope this helps....dac
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Received on Sun Nov 30 2014 - 13:00:02 PST
