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
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Thu Jun 17 2004 - 05:53:00 PDT
