On Thu, Apr 10, 2014 at 2:50 PM, Carlos Simmerling <
carlos.simmerling.gmail.com> wrote:
> We just noticed a possible bug in nucleic acid energy decomposition,
> probably due to atom names being hard-coded. Will try to investigate in
> detail tomorrow unless anyone else wants to do it.. M
>
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?
It wouldn't surprise me at all for SDC and BDC to give wonky results (like
BDC is always 0 and SDC==TDC) since the atom names of the backbone atoms
_are_ hard-coded in the decomposition code.
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Thu Apr 10 2014 - 12:00:03 PDT
