On Tue, Dec 08, 2009, Taufik Al-Sarraj wrote:
>
> During minimization of an inhomogeneous system i get a very high energy.
>
> "NSTEP ENERGY RMS GMAX NAME NUMBER
> 900 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659
You probably have two atoms almost on top of one another; run a slightly
shorter minimization, save the coordinates, and look for close contacts.
...good luck...dac
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Received on Thu Dec 10 2009 - 12:30:02 PST
