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

From: Bill Ross <>
Date: Wed, 3 May 2006 15:00:58 -0700 (PDT)

> 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.

The AMBER Mail Reflector
To post, send mail to
To unsubscribe, send "unsubscribe amber" to
Received on Thu May 04 2006 - 17:10:38 PDT
Custom Search