Dear Gromacs users,
I minimized a protein structure 1IARcompleted_WT.pdb, getting, among
others, the files 1IARcompleted_WT_minimized.trr and
1IARcompleted_WT_minimized_potential_energy.xvg . Looking at the latter
file showed the last frame to be at 217 ps:
.
.
@ s0 legend "Potential"
0.000000 -31997.519531
0.000000 -33810.406250
200.000000 -69850.609375
217.000000 -69898.031250
I wanted to extract only this last frame from the .trr file, so used
trjconv -f 1IARcompleted_WT_minimized.trr -o
1IARcompleted_WT_minimized_217.trr -dump 217
However, this seems to have produced a file with the t = 200 ps
conformation, though the dump parameter was recorded, as trjconv output
was:
.
.
Option Type Value Description
------------------------------------------------------
.
.
-dump time 217 Dump frame nearest specified time (ps)
.
.
Will write trr: Trajectory in portable xdr format
trn version: GMX_trn_file (single precision)
Reading frame 2 time 200.000
Dumping frame at t= 200 ps
Reading frame 3 time 217.000
.
.
Also, using -dump 200 gave an identical file to the above.
Any idea why the expected timeframe isn't reproduced?
I'm using gromacs 4.5.3.
Thanks,
Ehud Schreiber.
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