Di Pan wrote:
Hi, everyone:
I met a problem when I try to use the trjcat -demux to connect
trajectory files of REMD. I use 68 replicas for REMD simulation, and use
demux.pl script to get the replica_index.vgx file. Then I try to use the
trjcat -f traj*.xtc -demux replica_index.xvg to get a continuous
trajctory file. But I got an error information as below:
Fatal error:
Demuxing the same replica 2 twice at time 32.000000
My REMD sets the exchange time at every 2ps and record the coordinate
information also at every 2ps.
Check the index file at the line corresponding to 32 ps. Does it have
the number 2 more than once?
Was the index file meddled with, maybe transported from one computer to
another?
Does anyone meet the same problem or can give me some advice? I much
appreciate any advice and help.
Di,Pan
Graduate Student at
School of Engineering
Department of Biomedical Engineering
University of Alabama at Birmingham
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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
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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