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Charge equilibration for MOFs

Started by ignas, October 17, 2019, 04:52:03 PM

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I did used RASPA for UiO-66 MOF charge equilibration. In the output file for ChargeEquilibration the net charge was 0. I used the generated Framework_0_final_1_1_1_P1.cif for adsorption calculations. The error message I have got was 'WARNING: THE SYSTEM HAS A NET CHARGE' . For adsorption simulation I used standard input file as for MOF examples.
I was wondering whether I have made a mistake during the charge equilibration or simulation?

Kind regards,

Kajum Safiullin

I would suggest first to check the cif and the header of the output file (framework atoms lines) of the simulation if they state the same number of atoms in your cell. Once I used a quite large cell and amount of atoms was surprisingly reduced if compared with the input structure file.



thank you very much for your remark! So, in case when the number of framework atoms in output file and in cif do not match what could be done? As well, I noticed that program destroys the MOF connectivity in Framework_0_final_1_1_1.cif file. Only final P1 file contains proper connectivity.


Hello ,

This is my input. This file is run. But i have a error message. This error : Segmentation fault (core dumped )
I don `t get it. Why might it be giving an error? What do you think

CutOffCoulomb 25
SymmertrizeFrameworkCharges yes
ChargeFromChargeEquilibration yes
Why doesn't it run when these parts are there? When you remove this part, it runs. May you help me?

This my input file:
SimulationType                MonteCarlo
NumberOfCycles                10e6
NumberOfInitializationCycles  50e5
PrintEvery                    1000
RestartFile                   no

Forcefield                    GenericMOFs
CutOffVDW                     13
CutOffCoulomb                 25
SymmertrizeFrameworkCharges   yes
ChargeFromChargeEquilibration yes

Movies yes
WriteMoviesEvery 1000

Framework                     0
FrameworkName                 Cu-BTC
ChargeMethod                  Ewald
RemoveAtomNumberCodeFromLabel yes
UnitCells                     2 2 2
HeliumVoidFraction            0.29
ExternalTemperature           298
ExternalPressure              2e6 4e6 6e6 8e6 1e7

Component 0 MoleculeName              O2
            MoleculeDefinition        TraPPE
            TranslationProbability    0.5
            RotationProbability       0.5
            ReinsertionProbability    0.5
            SwapProbability           1.0
            CreateNumberOfMolecules   0

all thanks !
   Best Regards