Hi, a quick answer to the steepest descent is ncyc, in your case you need maxcyc=2000, and ncyc=1000 ... And your xmin_method should be under the scope of &lmod section.
-- mj
On Jun 1, 2010, at 1:21 AM, Jagdeesh C <jagc666.gmail.com> wrote:
> Dear Amber Users,
>
> I am a beginner and I had a certain doubt regarding minimization. I have
> been following the manual, but somehow I couldn't find a relevant sample
> input.
>
> This is what I wish to achieve,
> 1)First round of minimization involves 1000 steps of steepest descent (which
> is fine)
> 2)Second round involves 1000 steps of Polak Ribiere CG with a derivative of
> 0.05 kj /A/mol
>
> I am not clear how to provide the input for the second step.
> This is what I have made referring to the manual partly.
>
> &cntrl
> imin = 1,
> maxcyc = 1000,
> ntmin = 3,
> ntb = 0,
> igb = 0,
> cut = 10,
> drms = 0.0119,
> xmin_method = prcg, // Polak Ribiere
> /
> Can someone please let me know if I am proceeding the right way or a link
> related to this.
>
> Many thanks,
> Jagdeesh
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Received on Tue Jun 01 2010 - 03:00:03 PDT
