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RASPA => Simulation algorithms and theory => Topic started by: Pezhman Zarabadi-Poor on March 30, 2018, 02:59:33 PM

Title: Heat Capacity (MC-NPT)
Post by: Pezhman Zarabadi-Poor on March 30, 2018, 02:59:33 PM
Dear All,

I am wondering if you may provide me documentation about the theory behind the printed heat capacity in RASPA output entitled with MC-NPT while simulating gas adsorption isotherms through GCMC approach.

Thank you in advance.

My best regards,
Pezhman
Title: Re: Heat Capacity (MC-NPT)
Post by: David Dubbeldam on March 30, 2018, 04:25:45 PM
If I am not mistaken (but check carefully) it is identical to e.g. the equation 10 from the paper: "Nested sampling in the canonical ensemble: Direct calculation of the partition function from NVT trajectories", S. Nielsen, The Journal of Chemical Physics 139, 124104 (2013); doi: 10.1063/1.4821761
There are however many different formulas published for the heat capacity.