[gmx-users] Minimization problem

Justin Lemkul jalemkul at vt.edu
Wed Jan 16 19:58:28 CET 2013

On 1/16/13 12:36 PM, Marcelo Depolo wrote:
> Justin,
> I'm using gromacs 4.5.5 version, compiled in double precision. I tried to
> generate the .tpr file 3 times and got the same results. About the
> gmxcheck, i don't know how to use it to check my .edr file.
> How can I do this?

Start with reading gmxcheck -h :)  The -e flag reads in a .edr file and checks 
its integrity.  If you can verify that this problem still persists with version 
4.6beta3, then it may be worth a bug report to see what's going on.  Seems like 
there's an I/O issue.  Does it only affect double precision or single as well?



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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