Hello Dr. Dubbeldam,
I am doing NpT Gibbs Ensemble Simulations. Often the Simulations crash because of small boxes. I had the idea to restart the Simulation at that point (Crashrestart) but with additional molecules. Is this possible?
If yes what are the options for:
RestartFile
ContinueAfterCrash
CreateMolecules
Did I forget something else? Thanks in advance for your help!
Best Christopher Keßler
You could take the restart-file:
mv Restart RestartInitial
use:
RestartFile yes
and use:
CreateNumberOfMolecules X Y
to add additional molecules X and Y to box 0 and 1 (on top of the molecules read from the restart-file).
Hello and thanks a bunch for your help!
It's really usefull and saves me a lot of extra time! Great!