Dear Sir
Thanks a lot
On Wed, Sep 5, 2012 at 2:10 AM, Jason Swails <jason.swails.gmail.com> wrote:
> On Mon, Sep 3, 2012 at 11:40 PM, Subrata Paul <paul.subrata34.gmail.com
> >wrote:
>
> >
> > NSTEP = 204000 TIME(PS) = 5438.000 TEMP(K) = 303.55 PRESS =
> > -82.3
> > Etot = -2429.1029 EKtot = 2836.5846 EPtot =
> > -5265.6875
> > BOND = 265.6921 ANGLE = 680.5595 DIHED =
> > 3077.2740
> > 1-4 NB = 234.0765 1-4 EEL = 9799.2699 VDWAALS =
> > 1278.0487
> > EELEC = -20600.6082 EHBOND = 0.0000 RESTRAINT =
> > 0.0000
> > EKCMT = 969.7679 VIRIAL = 1042.8679 VOLUME =
> > 41161.3393
> > Density =
> > 1.1310
> > Ewald error estimate: 0.1312E-03
> >
> >
> ------------------------------------------------------------------------------
> >
> > wrapping first mol.: 34.51532 0.00000 0.00000
> > wrapping first mol.: 34.52674 0.00000 0.00000
> > wrapping first mol.: 34.53183 0.00000 0.00000
> > wrapping first mol.: 34.52109 0.00000 0.00000
> > wrapping first mol.: 34.52109 0.00000 0.00000
> >
> >
> > Why this wrapping first mol is written in the out put file?
> > is this a error?
> >
>
> No. It just means that a molecule that has moved outside the periodic box
> on one side was translated over to the other. (Not really translated, but
> when one molecule moves out of a specific 'unit' cell, a periodic image of
> that molecule moves into that cell on the other side).
>
> This is not an error, and is completely normal when iwrap=1.
>
> HTH,
> Jason
>
> --
> Jason M. Swails
> Quantum Theory Project,
> University of Florida
> Ph.D. Candidate
> 352-392-4032
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>
--
*With Best Regards
Subrata
PhD Student
Dept of Chemistry.
IIT G
*
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Received on Tue Sep 04 2012 - 22:00:02 PDT
