[gmx-users] Less than Graceful

Berk Hess gmx3 at hotmail.com
Mon Jul 9 11:11:25 CEST 2007

>From: Mark Abraham <Mark.Abraham at anu.edu.au>
>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>Subject: Re: [gmx-users] Less than Graceful
>Date: Mon, 09 Jul 2007 15:10:57 +1000
>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 
>>>>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.

For all file formats supported by the -w option there is a GMX_VIEW_???
environment variable.
setenv GMX_VIEW_XVG gnuplot
will make the -w option start gnuplot for xvg output files.

BTW I still use xmgr, not xmgrace, as I am not happy with several
of the differences between xmgr and xmgrace.
Maybe xmgr solves your problem by coincidence?
(with GMX_VIEW_XVG=xmgr Gromacs formats the xvg files
for xmgr, not for xmgrace)


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