I did that for hessian, but i became lost between subroutines for first
derivative. If you can tell me,mainly which subroutine is responsible for
calculation of that, it would be really helpful.
thanks a lot
sebnem
<quote who="David A. Case">
> On Wed, Jun 16, 2004, sebnem wrote:
>> I need to get " first derivative values of energy with respect to
>> cartesian coordinates" as an output. i succeed to get hessian values
>> as an output but i couldn't do the same thing for first derivative
>> vector. so just like normal mode analysis part, but i have a
>> non-equilibrium structure, and i want to get force values .is it
>> possible to do this?
>
> Only by modifying the code to print out what you want to examine.
>
> ...regards...dac
>
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Sebnem Essiz
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Received on Thu Jun 17 2004 - 06:53:00 PDT
