[gmx-users] converged to Epot

Mark Abraham Mark.Abraham at anu.edu.au
Fri Mar 14 02:11:08 CET 2008


Liu Shiyong wrote:
> 
> 
> 
> 
> Hi,
> 
>  Now, I do minimization.
> 
> It's converged to Fmax < 100.
> 
> How can I change it into Epot ? For example,  Epot(n)-Epot(n-1) / 
> Epot(n-1) < 5%
> n is the step.

If you read the log file, you will see information that you can use in 
this way.

Mark



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