Thank you so much...now all is clear!
Quoting Ross Walker <ross.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.scripps.edu [mailto:owner-amber.scripps.edu] On Behalf
>> Of teresa.ierano.unina.it
>> Sent: Monday, August 11, 2008 5:11 AM
>> To: amber.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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>
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Received on Wed Aug 13 2008 - 06:07:24 PDT
