Re: [AMBER] Lower energy frame from summary.EPTOT

From: David A Case <david.case.rutgers.edu>
Date: Fri, 11 Mar 2016 07:32:03 -0500

On Fri, Mar 11, 2016, Vasantha Kumar wrote:
>
> VINCE.MARIE-PC:analysis$ grep 437.000 ../CL112_ZAFF_solvate_md.out

> I didn't under stand why in the
> output file I have many possibilities? i.e 437.000 at different "ps" time.

You should do some research about the grep command. The "437.000" is a
regular expression, where the "." means "match any character". So, you
pattern will be matched by 4379000 and by 8437.000, and lots of other things.

If you look at the lines that were output, you will see that all lines match.

If you just want the line at 437 ps, you need a more specific pattern, such
as ' 437\.000'. The space in front will not match things like 8437.000, and
the backslash in front of "." says to treat the period as that character, and
not as a special regular expression character.

...dac


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Received on Fri Mar 11 2016 - 05:00:03 PST
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