AMBER Archive (2005)

Subject: AMBER: minimization.out

From: Gustavo Pierdominici Sottile (gsottile_at_unq.edu.ar)
Date: Wed Feb 09 2005 - 13:32:01 CST

Hi, I wrote because I have a problem with the energy plot because it goes
up.
Now I send the .out file to add information for solving the problem
 
Pd = I will redo another minimization with more cycles to see if it
converges.
Pd2= If I do not specify the cutoff value. is the default 8? If it is as I
wrote, how can I do to tell the program to consider every interation. I know
that one option is to have a big cutoff value and at the end a sharp cut,
but, is there any other way?
Thanking in advancve
Gustavo


  • application/octet-stream attachment: min.out

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