Don't use -timestep. Just -skip will do for what you want.
- Original Message
From: [EMAIL PROTECTED] [EMAIL PROTECTED]
To: gmx-users@gromacs.org
Sent: Tuesday, May 8, 2007 7:20:39 PM
Subject: [gmx-users] Trjconv: reducing frames and Time issue
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 time0.000
# Atoms 5100
Precision 0.001 (nm)
Last frame 5000 time 1.000
Item#frames Timestep (ps)
Step 50012
Time 50012
Lambda 0
Coords50012
Velocities 0
Forces 0
Box 50012
reduced-frames.xtc
Reading frame 0 time0.000
# Atoms 92
Precision 0.001 (nm)
Last frame 2500 time 10.000
Item#frames Timestep (ps)
Step 250140
Time 250140
Lambda 0
Coords250140
Velocities 0
Forces 0
Box 250140
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