[ghemical-devel] MM: geometry optimisation gives negative energy???

[Parker Jones]

Dear All,

I am doing geometry optimisation of a small metabolite and end up with a 
minimum of  Energy = -2.19629109 kJ/mol.  All my other calculations have 
given positive energies, so I am a little surprised.

Is this a valid result or could it be a bug?

Thanks,

PJ

_________________________________________________________________
Don’t just search. Find. Check out the new MSN Search! 
http://search.msn.click-url.com/go/onm00200636ave/direct/01/