AMBER Archive (2008)

Subject: RE: AMBER: Minimization methods

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Mon Aug 11 2008 - 09:43:47 CDT

Because I randomly chose to do this.

The whole purpose of minimization here is to relax the structure away from a
high energy minimum, not to actually optimize the structure - as such the
number of steps is largely irrelevant as long as it is 'enough' to relax any
large strains.

Ross

> -----Original Message-----
> From: owner-amber_at_scripps.edu [mailto:owner-amber_at_scripps.edu] On Behalf
> Of teresa.ierano_at_unina.it
> Sent: Monday, August 11, 2008 5:11 AM
> To: amber_at_scripps.edu
> Subject: AMBER: Minimization methods
>
> Hi all,
> I would like to know why in solvent minimization reported in Amber
> tutorials the same number of steps are used for the steepest descent
> and conjugate gradient algorithms.
> Thank you for your reply,
> Best regards.
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