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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Sep 04 2012 - 14:00:04 PDT
