From: Edward Patrick Obrien (edobrien_at_Glue.umd.edu)
Date: Tue May 11 2004 - 08:39:17 CDT
Pay attention to the 'Gradient tolarence' number in the the .log output
upon minimization. As a rule of thumb when this number is around 5.0 I
consider my system fairly well minimized.
So your number of steps should be sufficient to get the number 'Gradient
Tolarence' <= 5.
Additionally Plot the Potential energy vs number of steps and you should
get a feel for where it appears to be asymptotically tapering off.
On Tue, 11 May 2004, ying xiong wrote:
> Dear sir,
> When we do MD for a system, we need first do a energy minimization before a normal MD. However, how many steps do we need do for energy minimization ? Which factors should we consider for a good energy minimization ?
> ying xiong
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