AMBER Archive (2003)

Subject: Re: Examples for Energy Minimisation methods

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This is a good reference that covers all these methods with algorithms.

Schlegel, H. B.;Optimization of equilibrium geometries and transition
structures.Adv. Chem. Phys., 1987, 67, 249-286.

"S.Swaminathan" wrote:

> Dear All,
>
> Greetings,
> How to do the Energy Minimisation jobs based on algorithms
> like :
>
> Conjugate Gradient
> Steepest Descent
> Truncated Newton
>
> Can you please send some example script files enlightening me
> regarding invoking these methods ?
> I will be thankful for the same, as I am quite new to
> AMBER.
>
> thanks
> Swaminathan
>
> ======================================================
> S.Swaminathan
> Technical Officer - Bioinformatics
> Centre for DNA Fingerprinting & Diagnostics (CDFD)
> ECIL Road, Nacharam,
> Hyderabad - 500 076
> Tel: 27151344,346 Extn. 1207/1208
> ======================================================

--
Carlos P. Sosa, Ph.D.
IBM & University of Minnesota
Supercomputing Institute for
Digital Simulation and Advanced Computation
599 Walter Library
117 Pleasant St. SE
Minneapolis, MN 55455                             email: cpsosa_at_msi.umn.edu

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• In reply to: S.Swaminathan: "Examples for Energy Minimisation methods"
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