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General / list of configurational moves in .def file
« on: June 21, 2022, 08:40:19 PM »
Dear Prof. Dubbeldam and RASPA community,
I am simulating adsorption in MOFs of an adsorbate with large molecules which shows zero adsorption in UiO-66 (although it is quite significant in other MOFs of similar pore size). I nevertheless suspect it is due to insertion issues.
I am therefore trying to run configurational-bias Monte Carlo, which is, in my understanding, requires a list of configurational moves in .def file, for example, as it is listed in dimethylpropane.def file:
# critical constants: Temperature [T], Pressure [Pa], and Acentric factor [-]
433.75
3196300.0
0.197
# number of atoms
5
# atomic types
0 CH3_sp3
1 C_sp3
2 CH3_sp3
3 CH3_sp3
4 CH3_sp3
...
...
...
# Number of config moves
4
# nr fixed, list
2 0 1
2 1 4
2 1 2
2 1 3
Could you please give me some details on how this list is constructed?
I am simulating adsorption in MOFs of an adsorbate with large molecules which shows zero adsorption in UiO-66 (although it is quite significant in other MOFs of similar pore size). I nevertheless suspect it is due to insertion issues.
I am therefore trying to run configurational-bias Monte Carlo, which is, in my understanding, requires a list of configurational moves in .def file, for example, as it is listed in dimethylpropane.def file:
# critical constants: Temperature [T], Pressure [Pa], and Acentric factor [-]
433.75
3196300.0
0.197
# number of atoms
5
# atomic types
0 CH3_sp3
1 C_sp3
2 CH3_sp3
3 CH3_sp3
4 CH3_sp3
...
...
...
# Number of config moves
4
# nr fixed, list
2 0 1
2 1 4
2 1 2
2 1 3
Could you please give me some details on how this list is constructed?