Re: [AMBER-Developers] Amber14 final (!?!) release candidate

From: Kevin Hauser <84hauser.gmail.com>
Date: Thu, 10 Apr 2014 15:00:48 -0400

>
>
> Just to clarify -- are the sidechain and backbone energies both wrong but
> the total energy is OK? Or is the total energy wrong as well?
>

TDC fine, SDC/BDC are goofy per in house decomp code.


>
> It wouldn't surprise me at all for SDC and BDC to give wonky results (like
> BDC is always 0 and SDC==TDC)


Nope, uglier.


> since the atom names of the backbone atoms
> _are_ hard-coded in the decomposition code.
>

Sorting; fingers crossed.

HK


>
> --
> Jason M. Swails
> BioMaPS,
> Rutgers University
> Postdoctoral Researcher
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> AMBER-Developers.ambermd.org
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>

-- 
-- - -
HK
════════════════════════════════════════════
Kevin E. Hauser, Ph.D. Candidate
NRSA Fellow, National Institutes of Health
Carlos Simmerling Laboratory
Miguel Garcia-Diaz Laboratory
100 Laufer Center for Physical and Quantitative Biology
Stony Brook, New York 11794-5252
Phone: (631) 632.5394  Email:  84hauser.gmail.com
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Received on Thu Apr 10 2014 - 12:30:02 PDT