[gmx-users] Less than Graceful

Mark Abraham Mark.Abraham at anu.edu.au
Mon Jul 9 07:10:57 CEST 2007

Yang Ye wrote:
> On 7/9/2007 12:47 PM, Mark Abraham wrote:
>> Jim Kress wrote:
>>> Unfortunately, I need Grace since it is the only graphics program 
>>> supported
>>> by gromacs (my primary MD code)
>> Nah... the xvg output files are readily readable by lots of programs - 
>> you just lose the labelling of axes and data sets (which isn't always 
>> right anyway). In particular, there's a command for gnuplot to tell it 
>> to ignore the lines starting with both "@" and "#" as comments, and 
>> now you're home free...
> And for almost all gromacs progs, -noxvgr can be used to output data 
> only without Grace-specific code.

Good point... and now if you use the -W option to g_energy and create a 
symbolic link in your $PATH from "grace" to "gnuplot" you might even get 
useful automatic plots - I've never tried this out though.


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