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Messages - David Dubbeldam

#241
No, you do that by setting for the component:
FugacityCoefficient 1.0
Then you compute vs fugacity (see the manual).
#243
Yes, but you can look them up somewhere if you need them. These are used to convert pressure to fugacity using an equations of state.
Alternatively, if you use fugacity in your simulations (instead of pressure) then these number are not used.
#244
Announcements / iRASPA 1.1.5
April 10, 2018, 02:36:16 PM
What's new in this version:
• Greatly improved drag and drop, and copy and paste, for the project- and scene-panes (using concurrent background queues).
• Added and modified the 'New"-menu item under 'File'.
• Properly implemented the add- and remove-buttons for the project- and scene-panes.
• Many, many bug-fixes for crystal, molecular crystal, protein crystal, molecule, and protein.
• Updated for Swift 4.1.
#245
Output files / Re: ENERGY DRIFT
April 07, 2018, 04:28:20 PM
For any error, always retry with the latest version (which is RASPA 2.0.30).
#246
Input files and parameters / Re: Minimization
April 05, 2018, 11:13:39 AM
These structures are either from experiment (published in the literature) or from the IZA website.

If you want to minimize a zeolite or MOF structure, then you need a forcefield for it (and a good one).
So yes, options "FlexibleFramework and FrameworkDefinitions" need to be there and FrameworkDefinitions.def needs to contain a good force field for the framework.

If you want to minimize molecules inside the framework, the you can keep the framework fixed and "FlexibleFramework and FrameworkDefinitions" are not needed.
#247
See the manual for the format of the file. If you add an interaction you need to increase the number of interactions.
Change
# number of defined interactions
28

to
# number of defined interactions
29
#249
Visualization / Re: Mult. Val. Adsorption Surfaces
March 30, 2018, 05:31:19 PM
In the scene-navigator (https://www.iraspa.org/iRASPA/index.html#/SceneNavigator) use copy and paste to create an identical new structure (select, then command-C, command-V). Then select the second (the new one) and change the properties of the adsorption surface. If you want to avoid drawing the second set of atoms needlessly, then you can switch off the drawing of atoms and bonds for the second one, and only use the adsorption surface.
For example, see the gallery-section of the project-navigator, then "Adsorption surfaces", then "CHA_SI", it has three structures for the three surfaces, each with a different isovalue, transparency and color.
#250
If I am not mistaken (but check carefully) it is identical to e.g. the equation 10 from the paper: "Nested sampling in the canonical ensemble: Direct calculation of the partition function from NVT trajectories", S. Nielsen, The Journal of Chemical Physics 139, 124104 (2013); doi: 10.1063/1.4821761
There are however many different formulas published for the heat capacity.
#251
Announcements / iRASPA in the news
March 29, 2018, 02:53:06 PM
Folia is the medium outlet, for and by students, teachers, and employees of the University of Amsterdam (UvA):
https://www.folia.nl/wetenschap/120254/chemicus-maakt-app-om-moleculen-in-3d-te-analyseren
#252
The force fields provided with RASPA are examples. If you are doing simulations for your own systems, then construct your own force fields (you can put them in your local directory). Of course you can use the provided examples as a start. If you want to get rid of the warnings you can define these VDW potentials explicitly in the forcefield files (by listing them as 'none' if they do not need any VDW interaction).
#253
Warnings are produced for undefined VDW pairs. If you want to get rid of the warnings you can define these VDW potentials explicitly (by listing them as 'none' if they do not need any VDW interaction).
#254
RASPA does not contain fully working polarization. For that you need extensive modifications of the source code.
#255
Announcements / iRASPA 1.1.4
March 27, 2018, 10:08:59 AM
What's new in this version:
• Mouse editing of atoms (translate selected atoms with option-command-drag).
• Set precision of space-group detection.
• Dragging of pdb-, xyz-, and POSCAR-files into the project pane from the Finder.
• Bug-fixes.
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