Author Topic: relaxing  (Read 3315 times)

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Offline jdgayles16

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relaxing
« on: September 30, 2010, 21:43 »
I figure that the relaxation uses a conjugate gradient method?

Offline Nordland

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Re: relaxing
« Reply #1 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.

Offline jdgayles16

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Re: relaxing
« Reply #2 on: September 30, 2010, 22:13 »
Thanks