[gmx-users] Continue finished job and Smoothing trajectories questions
itaibloch at gmail.com
Wed Jun 15 08:53:02 CEST 2005
Hi all users,
1. When I have tried rerunning a finished job using my previous .trr
file The .job file does not get updated. All the other output files
.trr/.edr/.log are getting updated and the simulation seems to work
fine except for the .job file?
2. Using g_filter with -ol on a PBC system resulted in a nice smoothed
movement of all the multi-atoms molecules (e.g. protein and lipid) BUT
the water (SOL) molecules are drifting away from the box? how can I
keep it all in the box?
I would appreciate your help or comments regarding these issues.
Best regards, Itai.
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