Yes, it's lagging behind in updates. The problem is that non-printed values
were factored into total (i.e. BOND, ANGLE, DIHED, and the 1-4s), but not
into G gas. They weren't printed because they should cancel exactly and the
verbosity level was set low, so it's purely cosmetic. Setting verbose = 2
will make them agree.
This bug has long since been fixed, we just have to update the tutorial
page. We've also introduced additional functionality, so we've been
hesitant to tackle tutorial updates until we can do them all at once.
However, I should be able to just regenerate the output files, so I'll try
and fix those soon.
Thanks!
Jason
On Fri, Jan 7, 2011 at 5:14 AM, Mengjuei Hsieh <mengjueh.uci.edu> wrote:
> Hi,
>
> In the tutorial pages for MMPBSA.py, we found that in the pages
> http://ambermd.org/tutorials/advanced/tutorial3/py_script/section1.htm
> and
> http://ambermd.org/tutorials/advanced/tutorial3/py_script/section2.htm
> , there is something weird in POISSON BOLTZMANN print-out tables, the
> TOTAL energy should be the sum of the G gas + G solv, but the current
> values are probably incorrect.
>
> Best,
> --
> Mengjuei Hsieh
>
> _______________________________________________
> AMBER-Developers mailing list
> AMBER-Developers.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber-developers
>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
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Received on Fri Jan 07 2011 - 07:00:02 PST
