AMBER Archive (2004)

Subject: Re: AMBER: Nmode

From: David A. Case (case_at_scripps.edu)
Date: Wed Jun 16 2004 - 23:20:10 CDT

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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