QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: jdgayles16 on September 30, 2010, 21:43

Title: relaxing
Post by: jdgayles16 on September 30, 2010, 21:43

I figure that the relaxation uses a conjugate gradient method?

Title: Re: relaxing
Post by: Nordland on September 30, 2010, 21:58

No. It is an Quasi Newton algorithm, developed at CAMd ,where the forces of consecutive steps are used to dynamically update a Hessian describing the curvature of the potential energy landscape.

Title: Re: relaxing
Post by: jdgayles16 on September 30, 2010, 22:13

Thanks