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

David van der Spoel spoel at xray.bmc.uu.se
Sun Jan 28 18:42:12 CET 2007

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 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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