[gmx-users] Re: Box-dimensions -g_energy_output

[Justin A. Lemkul]

Kavyashree M wrote:
> Dear users,
> 
> Any suggestions?
> 

You haven't provided nearly enough diagnostic information for anyone to offer 
you any useful help (as Mark said yesterday).  For example, please provide:

1. Your exact g_energy command line
2. The output of gmxcheck for this .edr file
3. Your Gromacs version

-Justin

> Thank you
> M. Kavyashree
> 
> On Thu, Jun 23, 2011 at 10:38 AM, Kavyashree M <hmkvsri at gmail.com 
> <mailto:hmkvsri at gmail.com>> wrote:
> 
>     Dear users,
> 
>      In one of the simulations while calculating box dimensions
>     using g_energy this output was obtained -
>     Statistics over 50000001 steps [ 0.0000 through 100000.0000 ps ], 3
>     data sets
>     All statistics are over 1978700 points
> 
>     Energy                      Average   Err.Est.       RMSD  Tot-Drift
>     -------------------------------------------------------------------------------
>     Box-X                     0.0453229        1.8   0.637535  
>     -9.93022  (nm)
>     Box-Y                     0.0453229        1.8   0.637535  
>     -9.93022  (nm)
>     Box-Z                     0.0320482        1.3   0.450805  
>     -7.02173  (nm)
> 
>     but the dimensions of the box is different. plot attached.
>     I am not able to figure out why only 1978700 data point are considered.
>     Kindly give some suggestions.
> 
>     Thank you
>     with regards
>     M.Kavyashree
> 
> 

-- 
========================================

Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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