[gmx-users] REMD demux problem.

[Justin A. Lemkul]

zuole wrote:
> Hi all,
> 
> I met a problem when I try to use trjcat to connect the trajectory files 
> of REMD. I used 16 replicas for my simulation, and used demux.pl perl 
> script to generate the replica_index.xvg and replica_temp.xvg. Then I 
> used trjcat -f xtc_*.xtc -demux replica_index.avg, however got an error 
> information as below:
> 
> Reading frame       0 time    0.000   Segmentation fault
> 
> 
> Then when I tried trjcat -f traj*.trr -o traj.trr -demux 
> replica_index.xvg, got another error as this:
> 
> Fatal error:
> You have specified 17 files and 16 entries in the demux table
> 
> 
> Can anyone give me some advice on what have gone wrong? Thanks a lot.
> 

If you have 17 input files, you need to have 17 demuxed output trajectories. 
Either specify 17 file names, or leave off the -o option and Gromacs will do it 
for you.

-Justin

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-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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