AMBER Archive (2006)

Subject: Re: [Fwd: Re: AMBER: Question bonds and angles in frcmod and lib files]

From: Bill Ross (ross_at_cgl.ucsf.edu)
Date: Wed May 03 2006 - 17:00:58 CDT

> 1-4: angle 914 916 duplicates bond ('triangular' bond) or angle
> ('square' bond)

This warning can be ignored, since you are building a triangle
with your bonds on purpose.

> But, I think I actually need to remove this angle in order to run the
> simulation to avoid the following error upon trying to do an energy
> minimization:
>
> EXTRA POINTS: nnb too small!
> nnb,ntot = 3456 7776

I think this has to do with charge-only points, and sounds like
a bug. You may be able to avoid it by using a restraint instead
of a bond to replace the angle potential. I don't think you can
remove an angle from the calc altogether.

Bill
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