Bjoern Windshuegel wrote:
Hi everybody,
I am trying to extract some frames from my md simulation using trjconv. For
some frames this works fine but for others of the same simulation I get the
following error message (for frame after 5590 picoseconds):
Skipping frame 500 time 5250.000
Setting output precision to 0.001 (nm)
WARNING no output, trajectory ended at 5590
The trajectory has a length of 10 ns. I could successfully extract frames for
4310 and 8950 but not 3110, 5590 and 7020 picoseconds. Any idea what could be
the problem?
Best regards,
Björn
It might be a rouding problem, so if you want to extract the single
frame at time 5590, you might want to try
trjconv -b 5589.9 -e 5590.1 -o frame.pdb ...
If it still doesn't work:
In gromacs 3.3 there was a bug that caused trjconv not to find frames.
As far as I know the bug was fixed in Version 3.3.1.
cheers, jochen
--
************************************************
Jochen Hub
Max Planck Institute for Biophysical Chemistry
Computational biomolecular dynamics group
Am Fassberg 11
D-37077 Goettingen, Germany
Email: jhub[at]gwdg.de
************************************************
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
