[gmx-users] I need to string together a bunch of g_rms's

[David van der Spoel]

Arthur Roberts wrote:
> Hi, all,
> 
> I need to know the rms deviation of the backbone from
> the beginning of my simulation to the end.  I had to
> split the simulation into 250ps segments.  Total
> simulation time is 10 ns.  Is there a way to determine
> the g_rms of the whole simulation (10 ns) or to string
> the values together from g_rms from the various
> simulation segments (i.e. 250 ps)?  I appreciate your
> input.
> 
> Best wishes,
> Art
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you can combine trajectories with trjcat or xvg files with a small 
script. If you run g_rms -noxvgr then no comments are added and you can 
cat the xvg files together.

-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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