From a few months ago:
Hi,
I posted the following message a few weeks ago and just noticed that
I was wrong. The column order is actually:
Time, Ref. X, Ref. Y, Ref. Z, Pull X, Spring X, Pull Y, Spring Y,
Pull Z, Spring Z
Not intuitive, but it does make it very easy to make sure your spring
starts in the same position as your pull group :)
This doesn't change anything about my script, so those of you who
have it, don't worry, the script is right. It was just an error in
the previous post.
-Emily Walton
You can search the mailing list archives at: http://www.gromacs.org/
external/search.html
-Emily Walton
Message: 4
Date: Mon, 4 Sep 2006 16:51:34 +0000 (GMT)
From: Ariel Alvarez <[EMAIL PROTECTED]>
Subject: [gmx-users] AFM pulling
To: Lista GMX-Users <gmx-users@gromacs.org>
Message-ID: <[EMAIL PROTECTED]>
Content-Type: text/plain; charset="iso-8859-1"
Is there anyone who can tell me what are the 10 colums in my
pull.pdo. The first is time. And the others? I can't find this
information in the manual. It says that pull.pdo contains the
calculated forces. Are the rest of the colums the coordinates of
the forces pulling each atom of the molecule? (I'm pulling water
molecules). Thank you a lot. Ariel
---------------------------------
Preguntá. Respondé. Descubrí.
Todo lo que querías saber, y lo que ni imaginabas,
está en Yahoo! Respuestas (Beta).
Probalo ya!
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