[AMBER] Polak Ribiere

From: Jagdeesh C <jagc666.gmail.com>
Date: Tue, 1 Jun 2010 13:51:27 +0530

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

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.

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,
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Received on Tue Jun 01 2010 - 01:30:03 PDT
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