From: Mark Abraham <[EMAIL PROTECTED]>
Reply-To: Discussion list for GROMACS users <[email protected]>
To: Discussion list for GROMACS users <[email protected]>
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
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.
Mark
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)
Berk.
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