last frame and restart are different

From: Francesco Oteri (
Date: Thu May 19 2011 - 11:12:22 CDT

Dear namd users,
I've simulated a protein in multiple-run and now I'm concatenating the
resulting chunks to have the complete trajectory.
I've noticed that in a particular chunk (say i-th) the last frame of the
DCD trajectory and the restart coordinates are different (RMSD = 3A).
As a result the (i+1)th chunk is started from different position and now
I have a discontinous trajectory.

The trajectory has been produced using 2.7b3 version and it is 175000
steps long, coordinates are saved every 250steps and restart file is
saved every 1000steps.

My questions is: is there anybody who experienced the same problem? How
can I solve it?


This archive was generated by hypermail 2.1.6 : Mon Dec 31 2012 - 23:20:17 CST