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Topic: relaxing (Read 3315 times)
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jdgayles16
QuantumATK Guru
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relaxing
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on:
September 30, 2010, 21:43 »
I figure that the relaxation uses a conjugate gradient method?
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Nordland
QuantumATK Staff
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Re: relaxing
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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.
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jdgayles16
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Re: relaxing
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Reply #2 on:
September 30, 2010, 22:13 »
Thanks
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