On Thu, Jun 27, 2019, Sadaf Rani wrote:
>Also how can I get the plot of minimization output file
>(complex_water-2.out in my case) ploting energy vs no of steps in order to
>visualise.
>command grep ENERGY complex_water-2.out | awk '{print$1,$3} > Energy.dat
>not working is there ant mistake in it?
If you want the total energy vs minimization step number (from an
mdout file), you need to print the first and second fields in the line
*following* the line that has ENERGY in it.
Readers of the list are encouraged to submit their one line scripts for this.
...dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Jun 27 2019 - 13:30:03 PDT
