[gmx-users] Trjconv: reducing frames and Time issue
bmmothan at ucalgary.ca
bmmothan at ucalgary.ca
Tue May 8 20:20:39 CEST 2007
Hello All,
I have a xtc file and I used trjconv on it to reduce the number of frames
using:
trjconv -f original.xtc -o reduced-frames.xtc -s xx.tpr -timestep 20 -fit
rot+trans -skip 2 -center no
Now I have two xtc files for a 10ns simulation:
original.xtc
reduced-frames.xtc
I did gmxcheck to check the number of frames and time (I will show the
results for both below). The problem is: the number of frames is reduced
by half however the time shown on the reducedframes.xtc is increased!!
(from 10 000 ps to 100 000 ps).. I cant understand what this means? I did
a g-cluster analysis and they r saying I did a 100 000ps simulation which
it not true! can anyone explain this to me?
original.xtc
Reading frame 0 time 0.000
# Atoms 5100
Precision 0.001 (nm)
Last frame 5000 time 10000.000
Item #frames Timestep (ps)
Step 5001 2
Time 5001 2
Lambda 0
Coords 5001 2
Velocities 0
Forces 0
Box 5001 2
reduced-frames.xtc
Reading frame 0 time 0.000
# Atoms 92
Precision 0.001 (nm)
Last frame 2500 time 100000.000
Item #frames Timestep (ps)
Step 2501 40
Time 2501 40
Lambda 0
Coords 2501 40
Velocities 0
Forces 0
Box 2501 40
More information about the gromacs.org_gmx-users
mailing list