Re: [AMBER-Developers] NAB dihedral routine

From: case <case.biomaps.rutgers.edu>
Date: Fri, 30 Jul 2010 09:28:34 -0400

On Thu, Jul 29, 2010, InSuk Joung wrote:
> > >
> > > At the 458th line of eff.c:
> > >
> > > uu = (aa * bb) - (ab * ab);
> > > vv = (bb * cc) - (bc * bc);
> > > uv = (ab * bc) - (ac * bb);
> > > den = 1.0 / sqrt(uu * vv);
> > > co = uv * den;

The the following, after the third line above, in place of the last two lines:

     if( uv == 0. ){ /* or maybe uv < 1.d-10 or something? */
        co = 1.0; /* or maybe something else?? */
     } else {
        den = 1.0 / sqrt(uu * vv);
        co = uv * den;
     }

....dac


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Received on Fri Jul 30 2010 - 06:30:03 PDT
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