[AMBER] Nab PB focusing error

From: Bill Miller III <brmilleriii.gmail.com>
Date: Wed, 9 Mar 2011 15:07:22 -0500

I have been running some MM-PBSA calculations with a Nab program designed to
perform the PB calculations. I have come across an error when running these
calculations. When I run the program, an error occurs during frame 82 that
is printed out to the screen:

Cavity solvation energy 90.1798
          61 91 127
 pb_fdfrc(): Atom out of focusing box 61 91 127

This is reproducible when I re-run the same calculation. It always stops on
this particular frame. However, when I run the exact same calculation on
only frame 82, this error does not occur. I was curious if anyone else has
come across this issue with nab? I assume this is a problem with how the
code is written (specifically with regards to focusing) since the exact same
calculation works for one frame, but dies when many frames are ran before

I look forward to your response.


Bill Miller III
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
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Received on Wed Mar 09 2011 - 12:30:03 PST
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