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1
Input files and parameters / Various CutOff's and their default values
« Last post by neumannrf on October 30, 2020, 10:59:21 PM »
Hi everyone!

The RASPA documentation does not mention CutOff, even though that is the most common cut-off radius used in the input files in the Examples folder.
  • What does 'CutOff' mean?
  • Are there cut-off radius parameters that no default value, i.e. the have to be defined every time?
  • What are the default values of each 'CutOff____' parameter?

Having this in the documentation could avoid overspecification in the input file.
2
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Simulation algorithms and theory / Simulated Annealing
« Last post by rshukre on October 25, 2020, 04:39:14 AM »
Does RASPA have the capability to do simulated Annealing? If so, how to specify the temperature range for annealing?
5
Input files and parameters / Re: Charge equilibration for MOFs
« Last post by behra on October 24, 2020, 07:59:20 PM »
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
6
Input files and parameters / Segmentation fault (core dumped )
« Last post by behra on October 23, 2020, 09:15:57 PM »
Hello Dr. Dubbeldam,
 
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

7
General / Re: Grids and Memory Usage
« Last post by patrickmelix on October 23, 2020, 05:35:45 PM »
Dear David,

thanks for your answer. I guess my main question was not clear enough: Is it possible to make the code use the same vdW grid for two differently named atoms that have the same sigma value?

An example situation would be: Two atoms c_a and c_b, same vdW but different charges.

When creating the grid, I see that the two grid files for c_a and c_b are exactly the same (same md5sum of the vdW gridfile). When running GCMC simualtions, these two grid files are both loaded to the RAM. Ideally, I would like to tell RASPA2 to use the same grid for both atoms. This would halve the RAM requirements for that example job.

Hope this makes my question a bit more clear.
Thanks for your help!
Best Regards,
Patrick
8
Output files / Re: The absorption of ions stuck at a certain number
« Last post by Haolong on October 23, 2020, 02:28:43 PM »
Dear Dubbeldam,

If this isn't reasonable, do you think it's possible for us to modify the source code to achieve our goal to simulate ions in condense system?

Thanks a lot!

Kind regards,
Haolong
9
Output files / Re: The absorption of ions stuck at a certain number
« Last post by Haolong on October 23, 2020, 02:22:06 PM »
Dear Dubbeldam,

Thanks a lot for your reply, I am trying to do the Adsorption of ions by introducing pseudo molecules which have extremely low bond connection between each other to insert the ions as pair into the system. In this way, the charge issue could be solved hopefully. Do you think this is reasonable?

Kind regards,
Haolong
10
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