On Wed, Dec 08, 2004, Germ?n Sciaini wrote:
>
> I am trying to build a rigid molecule of ammonia, the molecule have four
> sites, 3 charges q on the hydrogen atoms, a Lennard Jones? potential on the
> nitrogen atom and one extra point with a charge of -3q close to the N.
This is not going to be that simple, since you will need to learn how the
extra-point option works in the code. Basically, there are certain types
of extra-point geometries that are hard-wired, and if you need to add a new
type, you will have to modify the code to do that.
Take a look at the define_frames() subroutine in extra_pts.f.
.....good luck...dac
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Received on Wed Dec 08 2004 - 18:53:00 PST
