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RASPA => Input files and parameters => Topic started by: Christopher on April 17, 2020, 09:57:43 AM

Title: Gibbs Ensemble MC
Post by: Christopher on April 17, 2020, 09:57:43 AM
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 Ke├čler
Title: Re: Gibbs Ensemble MC
Post by: David Dubbeldam on April 24, 2020, 07:31:05 PM
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).
Title: Re: Gibbs Ensemble MC
Post by: Christopher on May 06, 2020, 09:48:07 PM
Hello and thanks a bunch for your help!

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