On Mon, Jul 16, 2012 at 12:21 AM, jit mukherjee <jitiitkgp.gmail.com> wrote:
> Can I say that this is the reasonable actual structure of the system at 300
> K,i.e., at the actual experimental condition at room temp.?
> jit
The final structure in your simulation is one of the many possible
structures at given T.
The trajectory of your simulation represents an [incomplete] array of
such possible structures.
NONE of these structues corresponds to a minimum on the energy surface
in any sense.
If you want a LOCAL minimum state, perform an energy minimization with
tight criterion without subsequent dynamics.
Dr. Vitaly V. Chaban, 430 Hutchison Hall
Dept. Chemistry, University of Rochester
120 Trustee Road, Rochester, NY 14627-0216
THE UNITED STATES OF AMERICA
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Received on Sun Jul 15 2012 - 22:00:02 PDT
