AMBER Archive (2004)

Subject: Re: AMBER: How is optimization done during energy minimization of the force field?

From: myang (myang_at_vitamin.uni.cc)
Date: Fri Dec 31 2004 - 10:49:58 CST

As far as I know, the popular minimization algorithms are: steepest
descent, conjugate gradient, newton rapahson. You may get a rough
impression about these three methods from Dr. Andrew Leach's book,
<<molecular modelling>>, and you can find relative references there.

As to the methods used in Amber8, look for the variable NTMIN in its manual, and you will find out the answer.

On Thu, Dec 30, 2004 at 09:11:28PM -0800, fangyu liang wrote:
> Hi,
>
> Please tell me where to find a paper that describes how Amber does optimization for energy minimization. For example, what is the math method used to search for the minimum on the force field potential energy surface? Or what is the opimization algorithm used in Amber 8? Thank you very much!
>
> Sincerely,
>
> Fangyu
>
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