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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--
========================================
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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