Gibbs Ensemble MC

[Christopher]

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

[David Dubbeldam]

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).

[Christopher]

Hello and thanks a bunch for your help!

It's really usefull and saves me a lot of extra time! Great!