AMBER Archive (2008)

Subject: RE: AMBER: Minimization methods

From: teresa.ierano_at_unina.it
Date: Mon Aug 11 2008 - 11:30:50 CDT

Thank you so much...now all is clear!

Quoting Ross Walker <ross_at_rosswalker.co.uk>:

> 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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