On Fri, Oct 26, 2007, Catein Catherine wrote:
>
> I am trying to calculate the rate constant (kTST) from the potential of
> mean force results. Could you please kindly teach me how to calculate the
> average absolute value of cross velocity?
I think you will need to modify the code to do this: project the velocities
onto your reaction coordinate, and then carry out the needed averages. There
is no built-in option to do this, as far as I know.
...good luck...dac
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Received on Sun Oct 28 2007 - 06:07:39 PDT
