Re: [AMBER] Ptraj discrepancy

From: David A. Case <case.biomaps.rutgers.edu>
Date: Thu, 12 Jul 2012 07:48:28 -0400

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 - 05:00:03 PDT
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