> i have set 6 dynamics runs
> simultaneously and am running out of HD space. How can I carry on where the
> dynamics left off if the run stalls?
You can only restart from a restrt file that includes coordinates
and velocities at the timestep it was saved. If you aren't saving
these at regular intervals, you will have to start over.
The only exception is if you are saving mdvel as well as mdcrd, you
can synthesize a restrt by extracting the corresponding frame from
each, convert to the correct format, and manually merging to make
a restrt. This restrt would have less precision than a real restrt
(just as a real ascii restrt has less precision than a binary one),
so the trajectory will be somewhat different. However I don't know
of any general worries about this sort of issue.
Bill
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Received on Sat Sep 03 2005 - 18:53:00 PDT
