Re: [AMBER] Problems about invoking AMBER12 in calculating binding energy

From: Jason Swails <jason.swails.gmail.com>
Date: Thu, 26 Dec 2013 21:36:45 -0500

On Thu, Dec 26, 2013 at 9:19 PM, Yanyan ZHU <zhuyanzily.gmail.com> wrote:

> Dear amber:
> We used the mm_pbsa.pl
> in Amber12 to calculate the decomposing binding energy, however, we
> have some puzzles as following:
> That the Amber11 invoked was showed in the first line of
> sander_com.1.out.
>
> [image: ǶͼƬ 1]
>
> We wonder the reason of the problem is that the Amber 12 was not updated ?
>

Make sure that Amber 12 is completely updated (you can update Amber 12 just
by configuring Amber and compiling it). If you still get "version 11" at
the top of the output file, then some part of your environment must be
pointing to the older Amber 11 installation, and without knowing how your
environment is configured we can't be of much help (that issue is more a
Linux/shell issue than it is an Amber issue).

Good luck,
Jason

-- 
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Thu Dec 26 2013 - 19:00:03 PST
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