Re: [AMBER] problem with extra-point

From: David A Case <>
Date: Sat, 25 Oct 2014 16:05:01 -0400

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
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