[gmx-users] Time frames missing
Sun Iba
sun.iba2 at gmail.com
Mon Aug 1 08:41:30 CEST 2016
Hello everyone
I have extended a 100 ns simulation of a protein in water up to 200 ns.
However, the system kept shutting down during the course of simulation and
i had to restart the runs twice. Following are the files I obtained after
completion of mdrun (I am writing information of .xtc only, for .trr its
same:
*md_0_1.xtc = 0 to 100 ns*
*new.xtc = 99.990 to 159.990*
*v.xtc = 166.050 to 179.050*
*traj-comp.xtc = 179.620 to 200.00 ns*
Now I am surprised to see that the time frames from 159.990 to 166.050 are
not written to any file. I have also checked the .trr and .xtc file with
gmx check and found that time frames are incomplete after the follwoing
command:
gmx check -f new.trr
Checking file new.trr
trn version: GMX_trn_file (single precision)
Reading frame 0 time 99990.000
# Atoms 133688
Reading frame 6000 time 159990.000
*WARNING: Incomplete frame: nr 6607 time 166060*
Item #frames Timestep (ps)
Step 6607 10
Time 6607 10
Lambda 6607 10
Coords 6607 10
Velocities 6607 10
Forces 0
Box 6607 10
Now I am not sure to catenate the avaialble file or should i start the run
again from 159.990 to 166.050? iF YES, WHAT WOULD BE THE COMMAND FOR THAT...
With Regards
Suniba
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