From: Chang, Christopher (Christopher_Chang_at_nrel.gov)
Date: Fri Apr 22 2005 - 13:15:01 CDT
Hi,
I found the message below posted on the namd-l archives in September of last year, unfortunately without a response. I have the same question--is there a means to set a target gradient for minimization in the NAMD config file, or is reaching a target gradient (as reported in many publications) a trial-and-error affair?
Thanks,
Chris
_____________________
Hi!!
I am starting to play with namd, and from a small search on the list
archives, I have read that one of the parameters to look during an energy
minimization is the "Gradient Tolerance" as this is a good measure of the
system convergence...
However, I still have a couple of very basic questions:
What does the gradient tolerance measure? Is the Gradient tolerance related
to changes on energy, RMS, max derivative?
I wonder if is possible to implement this on a configuration file, to
mimimize the system for X steps or until gradient tolerance is <=Y ???
Thanks for your help,
Luis Rosales
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