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 - 01:30:03 PDT
