Author Topic: output - molcules/unit cell - IMPORTANT  (Read 115 times)

Nourissa

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output - molcules/unit cell - IMPORTANT
« on: April 21, 2022, 12:03:20 PM »
in the output folder the parameter Molecules per unit cell, does it mean the unit cell we assigned in the beginning of simulation ex( 4 2 2 ) or the simplest unit cell which is (1 1 1).

I want to know if I need to do further calculation to match the exp or this is the final value

David Dubbeldam

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Re: output - molcules/unit cell - IMPORTANT
« Reply #1 on: May 27, 2022, 01:55:58 PM »
'Molecules per unit cell' is the the number of molecules in the 1x1x1 system.
Often experiments uses mol/kg. RASPA prints out als other units like mg/g.