On Wed, Nov 08, 2006, Rachel wrote:
>
> As can be seen, the bond energy changed from 13557.7748 to 396.4313 while
> all other energies remained the same, is this happening because I changed
> the ntc, ntf value from the minimization to the md?
You should certainly try a short MD run with the same ntf,ntc parameters that
you used for minimization. It looks like your minimization was trapped in
a very bad local minimum (with a long bond length), so you will probably need
to try to fix that problem as well.
...good luck...dac
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Received on Sun Nov 12 2006 - 06:07:13 PST
