Re: [AMBER] antechamber issue with gasteiger

From: Jason Swails <jason.swails.gmail.com>
Date: Tue, 24 Aug 2010 11:39:54 -0400

On Tue, Aug 24, 2010 at 11:33 AM, Alan <alanwilter.gmail.com> wrote:

> Ops, I forgot to mention before but it's not *<*, but should be *>*
> (greater
> than).
>

Oh right, we're testing for *not* equal to. less than is the test for equal
to. Oops...


>
> On 18 August 2010 15:12, Jason Swails <jason.swails.gmail.com> wrote:
>
> > if(fabs(TotalGasCharge - (double) netcharge) < 1e-6) {
> >
>
>
>
> --
> Alan Wilter S. da Silva, D.Sc. - CCPN Research Associate
> Department of Biochemistry, University of Cambridge.
> 80 Tennis Court Road, Cambridge CB2 1GA, UK.
> >>http://www.bio.cam.ac.uk/~awd28 <http://www.bio.cam.ac.uk/%7Eawd28><<
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>



-- 
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Aug 24 2010 - 09:00:06 PDT
Custom Search