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Input files and parameters / Re: Only one Framework atom taken from .cif file
« on: April 02, 2019, 08:39:12 AM »
May you please send your CIF, force field definition, and input file?
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Input files and parameters / Re: Only one Framework atom taken from .cif file
« on: April 01, 2019, 10:13:24 PM »
I have not used this option of RASPA but I guess it still needs the CIF in fractional coordinates and then RASPA internally converts it to Cartesian. You may use other software like VESTA to generate CIF in fractional coordinates.
My best,
Pezhman
My best,
Pezhman
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Input files and parameters / Re: Only one Framework atom taken from .cif file
« on: April 01, 2019, 07:28:01 PM »
Dear Peter,
I think your issue is coming from the fact that you are providing Cartesian coordinates instead of fractional ones. You may convert it to fractional and then you will have
.
.
.
_atom_site_frac_x
_atom_site_frac_y
_atom_site_frac_z
Ar Ar1 frac_x frac_y frac_z
.
.
.
My best regards,
Pezhman
I think your issue is coming from the fact that you are providing Cartesian coordinates instead of fractional ones. You may convert it to fractional and then you will have
.
.
.
_atom_site_frac_x
_atom_site_frac_y
_atom_site_frac_z
Ar Ar1 frac_x frac_y frac_z
.
.
.
My best regards,
Pezhman
4
Input files and parameters / Re: MOF structure is distroyed at end of simulation+ No saturation point in isotherm
« on: June 04, 2018, 01:39:19 PM »
Dear Reshma,
It's impossible to answer your question without knowing the inputs you are using for the simulations. The better way is providing structure file, force field files, and simulation.input.
Regarding the P1 structure, you may also try VESTA for this purpose.
My best,
Pezhman
It's impossible to answer your question without knowing the inputs you are using for the simulations. The better way is providing structure file, force field files, and simulation.input.
Regarding the P1 structure, you may also try VESTA for this purpose.
My best,
Pezhman
5
Simulation algorithms and theory / Heat Capacity (MC-NPT)
« on: March 30, 2018, 03:59:33 PM »
Dear All,
I am wondering if you may provide me documentation about the theory behind the printed heat capacity in RASPA output entitled with MC-NPT while simulating gas adsorption isotherms through GCMC approach.
Thank you in advance.
My best regards,
Pezhman
I am wondering if you may provide me documentation about the theory behind the printed heat capacity in RASPA output entitled with MC-NPT while simulating gas adsorption isotherms through GCMC approach.
Thank you in advance.
My best regards,
Pezhman
6
Visualization / Mult. Val. Adsorption Surfaces
« on: March 30, 2018, 03:39:31 PM »
Dear David,
I would like to visualize adsorption surfaces similar to Figure 14 of iRASPA paper. I am wondering how it possible to have Multiple Values for Isocontour value and Opacity as well as different assigned colors?
Thank you in advance.
My best,
Pezhman
I would like to visualize adsorption surfaces similar to Figure 14 of iRASPA paper. I am wondering how it possible to have Multiple Values for Isocontour value and Opacity as well as different assigned colors?
Thank you in advance.
My best,
Pezhman
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