From: Charles Danko (dankoc_at_gmail.com)
Date: Wed Nov 03 2004 - 15:50:49 CST
To restart the simulation just load the last coordinate and velocity
files from the simulation that you are restarting. The rest of the
file should remail the same. Note that you still have to load
structure, topology, etc.
The lines loading the restart files may look like this:
or, if you are saving files in binary,
For some reason, you have to use the coordinates option whenever you
are using the bincoordinates option. However, the bincoordinates are
used, and the coordinates line is ignored. See the manual for any
more information. Others may know better than I about this.
On Wed, 03 Nov 2004 15:59:44 -0500, Raymond C. Fort Jr.
> I'm repeating an earlier post, and adding to it. We would be extremely
> grateful if someone would share with us example configuration files for:
> (1) restarting a simulation (a power outage crashed us)
> (2) a simulated annealing
> I think we may have arrived successfully at the latter by trial and error,
> but an example would still help.
> Professor Ray Fort Jr. rcfort_at_maine.edu
> Department of Chemistry chemistry.umeche.maine.edu/fort.html
> University of Maine Voice: (207)-581-1180
> Orono, ME 04469 FAX: (207)-581-1191
> Computer modeling of organic and biomolecules; chemistry of lignin
> and cellulose
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