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For a detailed explanation see:
Page 262 and following, and see Table  A5.
That can not really be done without implementing that. The system must stay charge-neutral, so you cannot individually swap na and cl in and out. You will need to do that in pairs.
Hello dear David
If it is a neutral heavy metal molecule in solution, can it be calculated with raspa.
Thank you very much.
Visualization / Re: Vector image export
« Last post by David Dubbeldam on November 24, 2022, 10:55:40 AM »
No, the data is inherently pixel-based. Exporting to pdf would just put a picture in a pdf.
Visualization / Vector image export
« Last post by cbornes on November 23, 2022, 05:40:09 PM »

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

Best regards,
General / Re: About the relation between Paritition and LnPartition for NH3
« Last post by w_wonder on November 23, 2022, 12:13:59 AM »
Thanks a lot. Sorry I am still confused  :'(

Would you provide any page number for McQuarrie8 used in Table S3 and/or calculation steps? Molecular thermal wavelength from is about 10^-11 m ~ 0.1 angstrom at 298K. q/\Lambda^3 ~ q/0.1^3 is unlikely to provide 10^100 for NH3, even varying mass and temperature.
Announcements / RASPA workshop announced (online) 3 February 2022
« Last post by David Dubbeldam on November 22, 2022, 10:37:09 AM »
This workshop/school focused on a practical understanding of visualization and molecular simulation of nanoporous materials and fluids, using iRASPA and RASPA. RASPA is well known for force field-based molecular simulation of adsorption and diffusion in nanoporous materials (such as MOFs and zeolites), as well as studying thermodynamic and transport properties of complex fluids. The combination with the visualization software iRASPA enables obtaining direct molecular insight. In this 1-day workshop, besides lectures on the basics of MD/MC, we were also considering the practical side of simulations using iRASPA/RASPA: setting up the system, constructing input files for molecules and frameworks, setting up a force field, understanding input settings, and analyzing the output. The workshop will be online. Due to privacy reasons, there will be no video recordings. Registration is free but compulsory. Certificates of attendance will be made available after the workshop.
We are also planning offline workshops in 2023 (November, Abu Dhabi) and 2024 (September, The Netherlands).
General / Re: About the relation between Paritition and LnPartition for NH3
« Last post by David Dubbeldam on November 22, 2022, 10:32:28 AM »
These value come from:
and to reduce under/overflow you input them as the log of these numbers in Table S3.
Visualization / Re: Transparent background?
« Last post by David Dubbeldam on November 22, 2022, 10:14:22 AM »
Yes, for that very reason it saves in the tiff-file format. iRASPA uses RGBA-colors. You will need to change the background color and set the opacity to zero.

Yes, the atom colors can be changed, see the help/manual.
Input files and parameters / Re: mol file
« Last post by David Dubbeldam on November 22, 2022, 10:12:01 AM »
You can use for example 'openbabel' to convert between formats.
General / Re: simulation of reaction
« Last post by Mohammad Ahmadi on November 15, 2022, 03:18:59 PM »
Thank you for your answer;
But when I use this method, the software does not create output folders
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