[gmx-users] gmx_clustsize
Bratin Kumar Das
177cy500.bratin at nitk.edu.in
Mon May 20 11:24:41 CEST 2019
Hi,
I wan to calculate the size of oligomers formed during the course of
simulation. Therefore I used gmx clustsize. The command I used is given
below
> gmx clustsize -f md-cntr.xtc -s extend9.tpr -n protein_index.ndx -nc
no_of_clust.xvg -ac avg_cluster_size -hc hist_clust.xvg -dt 100 -cut 0.6
-pbc -mol -b 0 -e 50000
The calculation is ended up with an error which is given below
Back Off! I just backed up no_of_clust.xvg to ./#no_of_clust.xvg.2#
Back Off! I just backed up avg_cluster_size.xvg to
./#avg_cluster_size.xvg.2#
Back Off! I just backed up maxclust.xvg to ./#maxclust.xvg.3#
Back Off! I just backed up temp.xvg to ./#temp.xvg.3#
Reading frame 0 time 0.000 Reading file extend9.tpr, VERSION
2016.5 (single precision)
Reading file extend9.tpr, VERSION 2016.5 (single precision)
Using molecules rather than atoms. Not reading index file protein_index.ndx
Last frame 5000 time 50000.000
Back Off! I just backed up maxclust.ndx to ./#maxclust.ndx.1#
Total number of atoms in clusters = 13284
cmid: 1, cmax: 1, max_size: 13284
Back Off! I just backed up csize.xpm to ./#csize.xpm.1#
-------------------------------------------------------
Program: gmx clustsize, version 2016.5
Source file: src/gromacs/fileio/matio.cpp (line 690)
Fatal error:
Lo: 0.000000, Mid: 1.000000, Hi: 1.000000
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
-------------------------------------------------------
Can any one help me out..what kind of error it is.
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