Thanks again for your kind help. One more question, if I add" analyze statistics all"
in the ptraj input, how to save this statistics results to a file? Do I need to add more command?
Thanks!
Thomas Cheatham <tec3.utah.edu> wrote:
> Thanks a lot for your reply! I understand it now. But if I calculate the
> real dihereal angles one by one, it will be a very large input dihedral
> commands and output files, then do the average. Is it correct?
Yes, lot's of files and I agree tedious; to get averages of each angle,
you can add the command:
analyze statistics all
to the ptraj input.
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Received on Sun Jan 28 2007 - 06:07:07 PST
