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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Jul 12 2012 - 05:00:03 PDT
