On Sat, Oct 25, 2014, Emilio Angelina wrote:
>
> I am trying to add an extra-point (EP) at the tip of a
> Bromine atom to simulate the sigma-hole
I don't think Amber supports this sort of extra-point. The list of
allowed geometries is in define_frames() routine extra_pts.F90 (in
sander). I'd recommed adding print statements in there to verify what
geometry and frame atoms are being used. Only certain types of extra
point geometries are supported, and I don't think something like C-Br-EP
will work correctly.
...hope this helps....dac
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Received on Sat Oct 25 2014 - 13:30:02 PDT
