[gmx-users] Exact continuation run

[Mark Abraham]

>
> Hi
> I have been running exact continuation runs using tpbconv along with the
> .edr file.  I lost the .edr file to the last run
> but I do have the .log file with energy parameters from the same run.  Is
> there some way to get an exact
> exact continuation run with data from the .log file?  I am using pressure
> coupling.

No - the .log file output is at very different precision. It won't be so
different that you enter a different ensemble and need to re-equilibrate,
but you will not generate the same trajectory that a real exact restart
would do. More pertinent is that there is no method to take those values
and put them in an .edr file, or to use anything but an .edr file. So your
only option is to restart from the last point you have all the information
for. Take care of your data!

Mark