Dear Dr. Dubbeldam
Thanks for the kind response. Actually I compare it with both simulated and experimental results which are consistent in previous literature. I compare my output with the examples of RASPA2 and I noticed that there were no more than 2 number of adsorbent in each cycle, while for example in the Adsorption_of_CO2_in_Flexible_IRMOF-1_Fixed_Volume, number of adsorbents in the last cycle is 39 and the excess loading is 140.3574056061 (avg. 158.7275906778) [cm^3 STP/g]. So I think there is something inhibiting a proper MC simulation. Moreover, I used psuedo_atom.def file to neutralized the charge of water molecules, however the MOF itself has a net charge. So I used randomTranslationProbability 0.5 and ReinsertionProbability 0.0 , but in the MC moves, charges were created on the water molecules (Net charge: 0.964176 (F: 0.000176, A: 0.964, C: 0)).
Here is the properties calculated at the last cycle of my simulation:
[Init] Current cycle: 900000 out of 1000000
========================================================================================================
Net charge: 0.964176 (F: 0.000176, A: 0.964, C: 0)
Current Box: 35.66960 0.00000 0.00000 [A]
0.00000 35.66960 0.00000 [A]
0.00000 0.00000 35.66960 [A]
Box-lengths: 35.66960 35.66960 35.66960 Box-angles: 90.00000 90.00000 90.00000 [degrees]
Volume: 45383.15846 [A^3]
Loadings per component:
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Component 0 (water), current number of integer/fractional/reaction molecules: 2/0/0, density: 1.31729 [kg/m^3]
absolute adsorption: 0.25000 [mol/uc], 0.0420 [mol/kg], 0.7563 [mg/g]
0.9417 [cm^3 STP/g], 1.6402 [cm^3 STP/cm^3]
excess adsorption: 0.25000 [mol/uc], 0.0420 [mol/kg], 0.7563 [mg/g]
0.9417 [cm^3 STP/g], 1.6402 [cm^3 STP/cm^3]
----------------------------------------------------------------------------------------------------------------------------------------------------
Degrees of freedom: 12 0 12 0
Number of Framework-atoms: 2624
Number of Adsorbates: 2 (2 integer, 0 fractional, 0 reaction)
Number of Cations: 0 (0 integer, 0 fractional, 0 reaction
Current total potential energy: -12224.3694682955 [K]
Current Host-Host energy: 0.0000000000 [K]
Current Host-Adsorbate energy: -14790.5805795910 [K]
Current Host-Cation energy: 0.0000000000 [K]
Current Adsorbate-Adsorbate energy: 2566.2111112939 [K]
Current Cation-Cation energy: 0.0000000000 [K]
Current Adsorbate-Cation energy: 0.0000000000 [K]
WARNING: THE SYSTEM HAS A NET CHARGE
