Thank you for your quick reply,
I've tried it as a restart file and the energies agree with the
original.
Thank you,
Chris
On Thu, 2012-07-12 at 07:48 -0400, David A. Case wrote:
> On Thu, Jul 12, 2012, C.M.Sampson wrote:
> >
> > If I calculate the single point energy of a structure before imaging and
> > centering with ptraj and after, the energies differ,
>
> Sounds like round-off error because PDB files only hold coordinates to 0.001
> Ang. Have you saved the imaged coordinates in a restart format (which has
> higher precision), to see if the behavior you report is still present?
>
> ....dac
>
>
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Received on Thu Jul 12 2012 - 06:30:03 PDT
