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 <[email protected]
<mailto:[email protected]>> 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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