From: ipsita basu (ibasu788_at_gmail.com)
Date: Tue Sep 04 2012 - 00:42:09 CDT
I have a query regarding restarting umbrella sampling simulation of
membrane protein system.
When I start it one portion of my configuration is:
where the distance between the two selected group is 70 which I want
to decrease to 60 in 1000000 steps. The output traj is like:
# step distanceZ
Now when I restart the job I set the above portion as :
But doing this the output traj file is like:
which means the distance is not decreasing anymore, so I omit the
option centers 60.00 and then I get the error: Error: must define the
initial centers of the restraints.
So should I set the value for centers and target centers, then what is
the difference between the two?
Or should I set off the options:
-- Ipsita Basu Research Fellow c/o : Dr. Chaitali Mukhopadhyay Rajabazar Science College 92 APC Road Kolkata - 700009
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