Welcome to gRASPA Discussions!

[Zhaoli2042]

👋 Welcome to the Discussion channel of gRASPA!

You can:

• Ask questions about the code.
• Share ideas about using the code.
• Query about new features and future updates.
• Welcome others and are open-minded. Remember that this is a community we
  build together 💪.

[inangoi]

Hi,
Where in gRASPA I can find the amount of gas adsorbed?
In RASPA2 it is written as:

---

Component 0 [H2O]

    Block[ 0] 0.05944            [-]
    Block[ 1] 0.05654            [-]
    Block[ 2] 0.05622            [-]
    Block[ 3] 0.05712            [-]
    Block[ 4] 0.05625            [-]
    ------------------------------------------------------------------------------
    Average loading absolute                              0.0571160000 +/-       0.0016767927 [-]
    Average loading absolute [molecules/unit cell]        0.0071395000 +/-       0.0002095991 [-]
    Average loading absolute [mol/kg framework]                  0.0026140428 +/-       0.0000767422 [-]
    Average loading absolute [milligram/gram framework]          0.0470919816 +/-       0.0013825109 [-]
    Average loading absolute [cm^3 (STP)/gr framework]           0.0585910927 +/-       0.0017200980 [-]
    Average loading absolute [cm^3 (STP)/cm^3 framework]         0.0541725008 +/-       0.0015903784 [-]

---

When I run the same structure in gRASPA I have the following information, that is quite different from RASPA2 :

COMPONENT [1] (H2O)
Framework component 0, molar mass: 2728.56000
Framework total mass: 21828.48000
BLOCK [0], Blocksize: 600000, Average: 26.18167, ErrorBar: 0.45710
BLOCK [1], Blocksize: 600000, Average: 26.87801, ErrorBar: 0.57880
BLOCK [2], Blocksize: 600000, Average: 27.51076, ErrorBar: 0.21306
BLOCK [3], Blocksize: 600000, Average: 27.83755, ErrorBar: 0.16868
BLOCK [4], Blocksize: 600000, Average: 27.98495, ErrorBar: 0.22682
Overall: Average: 27.27859, ErrorBar: 1.33536

Thank you in advance if someone could help me.

PhD. Inna M. Nangoi
UFJF - GFQSI

I will put the inputs below:
gRASPA:
UseGPUReduction no
Useflag yes

NumberOfInitializationCycles 1000000
NumberOfEquilibrationCycles 0
NumberOfProductionCycles 3000000

UseMaxStep yes
MaxStepPerCycle 1

UseChargesFromCIFFile yes

RestartFile no
RandomSeed 0

BMCBiasingMethod LJ_Biasing

NumberOfTrialPositions 10
NumberOfTrialOrientations 10
NumberOfBlocks 1
AdsorbateAllocateSpace 10240
NumberOfSimulations 1
SingleSimulation yes

DifferentFrameworks yes
InputFileType cif
FrameworkName ZIF-8-resp
UnitCells 0 2 2 2

ChargeMethod Ewald
Temperature 298.0
Pressure 100000

OverlapCriteria 1e5
CutOffVDW 14.0
CutOffCoulomb 14.0
EwaldPrecision 1e-6

UseDNNforHostGuest no

Component 0 MoleculeName H2O
IdealGasRosenbluthWeight 1.0
FugacityCoefficient 1.0
TranslationProbability 0.5
RotationProbability 0.5
ReinsertionProbability 0.5
SwapProbability 1.0
CreateNumberOfMolecules 0

RASPA2:

SimulationType MonteCarlo
NumberOfCycles 3000000
NumberOfInitializationCycles 1000000
PrintEvery 1000
RestartFile no

Forcefield ExampleMOFsForceField
UseChargesFromCIFFile yes

Framework 0
FrameworkName ZIF-8-resp
UnitCells 2 2 2
HeliumVoidFraction 0.48
ExternalTemperature 298.0
ExternalPressure 100000

Component 0 MoleculeName H2O
MoleculeDefinition ExampleDefinitions
TranslationProbability 0.5
RotationProbability 0.5
ReinsertionProbability 0.5
SwapProbability 1.0
CreateNumberOfMolecules 0

[inangoi]

Below are the gRASPA data (completed)

=====================BLOCK AVERAGES (LOADING: mol/kg)=============
COMPONENT [0] (ZIF-8-resp.cif)
Framework component 0, molar mass: 2728.56000
Framework total mass: 21828.48000
BLOCK [0], Blocksize: 600000, Average: 0.04581, ErrorBar: 0.00000
BLOCK [1], Blocksize: 600000, Average: 0.04581, ErrorBar: 0.00000
BLOCK [2], Blocksize: 600000, Average: 0.04581, ErrorBar: 0.00000
BLOCK [3], Blocksize: 600000, Average: 0.04581, ErrorBar: 0.00000
BLOCK [4], Blocksize: 600000, Average: 0.04581, ErrorBar: 0.00000
Overall: Average: 0.04581, ErrorBar: 0.00000

COMPONENT [1] (H2O)
Framework component 0, molar mass: 2728.56000
Framework total mass: 21828.48000
BLOCK [0], Blocksize: 600000, Average: 26.18167, ErrorBar: 0.45710
BLOCK [1], Blocksize: 600000, Average: 26.87801, ErrorBar: 0.57880
BLOCK [2], Blocksize: 600000, Average: 27.51076, ErrorBar: 0.21306
BLOCK [3], Blocksize: 600000, Average: 27.83755, ErrorBar: 0.16868
BLOCK [4], Blocksize: 600000, Average: 27.98495, ErrorBar: 0.22682
Overall: Average: 27.27859, ErrorBar: 1.33536

[Zhaoli2042]

Hi @inangoi

Thanks for using the code. My email is [email protected]. If you don't mind, could you please email me the input files and output files of gRASPA and RASPA-2 (if there is nothing sensitive) and then I can inspect the files and tell you what is different, and we can further discuss the issue.

Thanks,
Zhao

[inangoi]

Hi Zhao,

Can gRASPA calculate RDF ? What are the flags?

Thank you in advance,

Inna

[Zhaoli2042]

Hi,

No, for now, it cannot do RDF. Hope this helps.

Best,
Zhao

[Zackary-Overend]

Hi Zhao

Just a quick question but how do you switch on the flag for CFC (if this has been implimented)? I know that the following is for CBMC

NumberOfTrialPositions 10
NumberOfTrialOrientations 10

But I would like to run CFC or CBCFC if possible.

Many thanks
Zack Overend
PhD Student, Sarkisov Group