News:

SMF - Just Installed!

Main Menu

Gibbs Ensemble MC

Started by Christopher, April 17, 2020, 09:57:43 AM

Previous topic - Next topic

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!