SV: SV: SV: [gmx-users] g_saltbr

Justin A. Lemkul jalemkul at
Wed Dec 2 19:10:33 CET 2009

Sarah Witzke wrote:


> In each of the files are a set of distances as a function of time - it does not seem that strange, that the size is equal then. 
> When I plot for instance the four .xvg files mentioned above I get four different curves. Also "diff" lists that every line is different.
> I really don't understand what I'am doing wrong. 

I don't know that you are necessarily doing anything wrong, but it's hard to 
diagnose the potential problems without actually seeing what might be in those 
.xvg files.  Can you post short snippets of a few of them, just to demonstrate 
what the difference is?  I am wondering if there is so much memory required, 
that the calculation is dumping out the resulting data prematurely and therefore 
over-writing incomplete output files.  Just a guess, but worth considering.



Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at] | (540) 231-9080


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