Hi Dac,
Thanks for your feedback :)
~Surma
On Fri, 29 Apr 2011 15:52:29 -0400 (EDT), dacase.rci.rutgers.edu wrote:
>>
>> I need to make a diatomic CN- (cyanide ion) using a four site model,
with
>> partial charges on N (-1e at z=1.17Angstrom) C (0e at z=0.0A position)
>> and
>> two partial charge sites at 0.22A (-1.31e) and -0.22A (1.31e).
>
> I don't think Amber can deal with a model like this. You have four
charge
> points that all have to lie on a single line. Both angles and torsions
> become degenerate at 180 degrees, so constraining 3 or more points to be
> on a line is a tricky proposition with standard force fields.
>
> I think this would require special code to be added to the extra points
> section. At least one developer is thinking about a "general" extra
> points facility, but that is far from reality.
>
> ...regards...dac
>
>
>
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Received on Sun May 01 2011 - 19:00:04 PDT
