Messages

Hi

Is there a way to export a vectorial image from iraspa?

Best regards,
Carlos

Hi David thanks for the answer.

I'm not quite sure how I can transform the tubes into a sphere. I've been playing around with the transformation number under Appearance --> Properties but I can not transform a tube into a sphere. I was able to do cubes, pyramids and so on.

Dear David

Thanks for the answer, I was wondering if there is a way to indicate the channel intersections in a different way showing they are bigger. I remember zeomics allowed to make the channels in yellow and the channel intersections in blue and it was easy to see that they were much larger. But I guess Zeomics does not work nowadays and it's way less flexible than iRaspa.

Also, how can I do this channel representation for other zeolites?

Thanks

Hi

I'm trying to get a similar image to the one linked below. I'm want to get a schematic representation of the channel system of MFI.

Also is it possible to get the channel intersections?

https://www.compchem.nl/wp-content/uploads/MFI-schematics-1536x864.png

[----INPUT---]

New user here.

I´m trying to study the adsorption of aromatic compounds on acid zeolites. I´ve built an HZSM-5 supercell cif file and the following input file but for some reason, I´m getting more than 1 benzene molecule (as selected). Since I want to study the adsorption on acid site (H-site) how can I force a single benzene molecule per acid site


----INPUT---
SimulationType                   MonteCarlo
NumberOfCycles                   25000
NumberOfInitializationCycles     10000
PrintEvery                       1000
RestartFile                      no

Forcefield                       GarciaPerez2006

Framework 0
FrameworkName MFI_1Al
RemoveAtomNumberCodeFromLabel yes
UnitCells 1 1 1
ExternalTemperature 300
ExternalPressure 10000.0
Movies yes
WriteMoviesEvery 100

Component 0 MoleculeName                   benzene
            MoleculeDefinition             TraPPE
            TranslationProbability         1.0
            ReinsertionProbability         1.0
            SwapProbability                1.0
            ExtraFrameworkMolecule         no
            CreateNumberOfMolecules        2

-----CIF----

_cell_length_a    20.022
_cell_length_b    19.899
_cell_length_c    26.766
_cell_angle_alpha 90
_cell_angle_beta  90
_cell_angle_gamma 90
_cell_volume      10664.1

_symmetry_cell_setting          orthorhombic
_symmetry_space_group_name_Hall 'P 1'
_symmetry_space_group_name_H-M  'P 1'
_symmetry_Int_Tables_number     1

_symmetry_equiv_pos_as_xyz 'x,y,z'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_charge
_atom_site_polarization
_atom_site_anisotropic_displacement
_atom_site_anisotropic_type
_atom_site_print_to_pdb
Si  Si   0.42238   0.05650   0.33201    Si4+    0       0    absolute yes 
Si  Si   0.30716   0.02772   0.40535    Si4+    0       0    absolute yes 
Si  Si   0.27911   0.06127   0.01560    Si4+    0       0    absolute yes 
Si  Si   0.12215   0.06298   0.01335    Si4+    0       0    absolute yes 
Si  Si   0.07128   0.02722   0.40725    Si4+    0       0    absolute yes
Si  Si   0.18641   0.05896   0.33591    Si4+    0       0    absolute yes
Si  Si   0.42265   0.82750   0.33641    Si4+    0       0    absolute yes
Si  Si   0.30778   0.86984   0.40726    Si4+    0       0    absolute yes
Si  Si   0.27554   0.82721   0.01555    Si4+    0       0    absolute yes
Si  Si   0.12058   0.82690   0.01490    Si4+    0       0    absolute yes
Si  Si   0.07044   0.86963   0.40900    Si4+    0       0    absolute yes
Si  Si   0.18706   0.82673   0.34034    Si4+    0       0    absolute yes
O   O    0.37260   0.05340   0.37790    O2-     0       0    absolute yes
O   O    0.30840   0.05870   0.46055    O2-     0       0    absolute yes
O   O    0.20070   0.05920   0.01445    O2-     0       0    absolute yes
O   O    0.09690   0.06110   0.45720    O2-     0       0    absolute yes
O   O    0.11490   0.05410   0.36185    O2-     0       0    absolute yes
O   O    0.24350   0.05530   0.37700    O2-     0       0    absolute yes
O   O    0.37420   0.84390   0.38140    O2-     0       0    absolute yes
O   O    0.30850   0.84480   0.46360    O2-     0       0    absolute yes
O   O    0.19800   0.84460   0.01440    O2-     0       0    absolute yes
O   O    0.09100   0.83860   0.46115    O2-     0       0    absolute yes
O   O    0.11690   0.84220   0.36530    O2-     0       0    absolute yes
O   O    0.24480   0.84060   0.37890    O2-     0       0    absolute yes
O   O    0.30470   0.94900   0.40670    O2-     0       0    absolute yes
O   O    0.07680   0.94810   0.41155    O2-     0       0    absolute yes
.
.
.
Si  Si   0.42956   0.36963   0.65900    Si4+    0       0    absolute yes
Al  Al   0.31294   0.32673   0.59034    Al3+    0       0    absolute yes
.
.
.
O   O    0.99600   0.65280   0.89610    O2-     0       0    absolute yes
H   H    0.31449   0.25063   0.53431    H1+     0       0    absolute yes

PS. Iḿ not able to write the full cif file do to a maximum length of the post


Thanks a lot
Carlos