Hi,
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?
thanks in advance
P.S; I am using amber 7 NMODE module .
Sebnem Essiz
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Received on Thu Jun 17 2004 - 01:53:01 PDT
