[gmx-users] Problem with trjcat -demux

[David van der Spoel]

Justin A. Lemkul wrote:
> 
> Hi all,
> 
> I've just begun some work with REMD using Gromacs-4.0.2; it is my first 
> real attempt at doing REMD, so I'm trying to learn the correct 
> procedure.  At the end of the simulations (9 replicates @ 1ns each, just 
> a quick test of how everything works), I want to try to assemble 
> continuous trajectories using trjcat -demux. The demux.pl script worked 
> to give me the two necessary index files.  Following the information on 
> the wiki, I tried the following:
> 
> trjcat -f ../*.xtc -demux ../replica_index.xvg
Do you have the same number of xtcs as columns in the xvg file?
> 
> I got the following error:
> 
> Read 9 sets of 500 points, dt = 2
> 
> Reading frame     120 time   28.000
> -------------------------------------------------------
> Program trjcat_4.0.2_s, VERSION 4.0.2
> Source code file: gmxfio.c, line: 938
> 
> Range checking error:
> Variable fio has value 13691. It should have been within [ 0 .. 10 ]
> 
> -------------------------------------------------------
> 
> Have I done something wrong, or is there a problem in trjcat?
> 
> Thanks for your attention.
> 
> -Justin
> 


-- 
David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se