[gmx-users] version 3.3 - Range checking error

Joanne Hanna J.F.Hanna at warwick.ac.uk
Fri Nov 25 14:54:18 CET 2005

I have done the gmxcheck on the energy files, the single v3.3 has reached 1ns the double crashed at 200ps. 
The logfile is very big and therefore i cannot attach it, what should i be looking for?

Joanne Hanna
Department of Chemistry
University of Warwick

J.F.Hanna at warwick.ac.uk
>>> spoel at xray.bmc.uu.se 11/25/05 11:58 AM >>>
Joanne Hanna wrote:

>I have submitted the single tpr with mdrun_d to our queueing system but this may take some time. In the mean time the output from gmxcheck is:
gmxcheck output looks good. If you already have the single/single and 
double/double runs maybe you can compare the energy files as well using 

David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel

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