[gmx-users] RE: Re: g_lie reproducibility

Mark Abraham Mark.Abraham at anu.edu.au
Fri Jun 15 09:49:11 CEST 2012

On 15/06/2012 8:30 AM, Tom Dupree wrote:
> Hi Mark,
> Thanks for the catch on the transcription error, I think I have found it ::embarrassed::.
> The repeated final value is still perplexing me. I have checked both my .xvg from g_energy and the .edr file with gmxdump. In both cases the final step (time value) only occurs once, and the second last time point has different values. This is a single run so I don't think I should have concatenation issues?
> I just checked the counts and there are 476 time points in the energy file and 477 in the g_lie file.

There was a loop in g_lie that was constructed wrongly back in the stone 
age. I have fixed it for future versions.


More information about the gromacs.org_gmx-users mailing list