Simulation is Overriding my Requested Molecule Count

numat / RASPA2

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Simulation is Overriding my Requested Molecule Count #18

Closed JasonMick closed 8 years ago

JasonMick commented 8 years ago

I'm attempting to run a basic simulation in NVT ensemble, so I was running:

Basic/MC_Methane_in_Box

When I change the line:

CreateNumberOfMolecules 100

...to:

CreateNumberOfMolecules 128

It still only runs with 100 molecules in the box. I wasn't able to find any info in the manual explaining this behavior to me. Can you please explain why it's not using the number I specified?

patrickfuller commented 8 years ago

You're going to want to ask David Dubbeldam, who's the author of RASPA. I only maintain the python bindings.

JasonMick commented 8 years ago

Got it, I'll email him. Thank you, Patrick!

mtap-research commented 8 years ago

This error has do with the fact that the number of methane that can fit inside the simulation box is 100 with the default box size specified in simulation.input file (30 Å x 30 Å x 30 Å). If you increase the length of box up to 35 Å, you will be able to run the simulation.