[AMBER-Developers] Re: problem with MMPBSA.py (and patch)

From: Jason Swails <jason.swails.gmail.com>
Date: Sat, 17 Apr 2010 10:12:20 -0400

Sorry, here's the attachment. Patch from AMBERHOME.

--Jason

On Sat, Apr 17, 2010 at 10:11 AM, Jason Swails <jason.swails.gmail.com>wrote:

> Hello,
>
> There was an error in MMPBSA.py such that the total energies did not
> appear to add up to the sum of the potential terms shown. This was
> because bonded potential terms were added to the total yet not
> displayed by default. This has been fixed (along with the test cases,
> and they all pass) in the following patch.
>
> This was only present for PB, the GB had been fixed in the tree a long
> time ago. Sorry for not catching this sooner.
>
> Thanks!
> Jason
>
> --
> ---------------------------------------
> Jason M. Swails
> Quantum Theory Project,
> University of Florida
> Ph.D. Graduate Student
> 352-392-4032
>



-- 
---------------------------------------
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032



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Received on Sat Apr 17 2010 - 07:30:03 PDT
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