[gmx-users] strange error
jaimin at iitb.ac.in
jaimin at iitb.ac.in
Wed Feb 16 11:04:22 CET 2005
Dear Users:
I made only the following two changes in the pr.mdp file in the folder
"speptide" that comes alongwith the package:
nsteps = 500000 ; total 1000 ps.
nstxout = 5000
On running gmxcheck -f pr.trr:
Checking file pr.trr
trn version: GMX_trn_file
Reading frame 0 time 0.000
# Atoms 837
Last frame 23 time 46.000
WARNING: Incomplete frame: nr 24 time 48
Item #frames Timestep (ps)
Step 24 2
Time 24 2
Lambda 24 2
Coords 5 11.5
Velocities 24 2
Forces 0
Box 24 2
Now, the input files from the "speptide" folder are copy-pasted into
the new folder. I make exactly the same changes to the pr.mdp file in my
protein's folder. After MDrun, when I do gmxcheck:
Checking file pr.trr
trn version: GMX_trn_file
Last frame -1 time 0.000
WARNING: Incomplete frame: nr 0 time 0
# Atoms 68435
Last frame -1 time 0.000
Item #frames Timestep (ps)
Step 1
Time 1
Lambda 1
Coords 1
Velocities 0
Forces 0
Box 1
Among the things that this error leads to is, it disallows me to see the
trajectory.
Can someone please point out what is happening?
More information about the gromacs.org_gmx-users
mailing list