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Messages - David Dubbeldam

#106
Input files and parameters / Re: Density histograms
June 08, 2021, 02:28:59 PM
This function writes out a VTK-file, a 3D histograms of the density. See the examples on Visualization.
You could also read this file yourself.
#107
The DREIDING force field uses specific functional forms and parameters. You can look these up and use (most of) these in RASPA.
#108
Input looks, at first sight, okay to me. Remove as much as possible, i.e. component 1-3 etc, and check if it works. Then from add the components one by one to see where it goes wrong.
In general, change stuff in small steps, otherwise it is harder to debug.
#109
I don't think this is currently possible. The implementation of the CBMC algorithm used for the insertion is the limitation here.
#110
No, the pressure is indeed not used in this example.
I will remove the pressure line in the example.
#111
Output files / Re: Shift all potential
May 21, 2021, 06:50:13 PM
Have a look at the example rigid molecules in RASPA, e.g. CO2.
Numbering starts at zero.
#112
General / Re: Error at run time
May 21, 2021, 06:47:00 PM
That is hard to say based on this information. Always try with the latest version (2.0.45).
If it crashed, then use a debugger to find out why it crashes (section 5.5 in the manual).
#113
No. For MD, you're better off using LAMMPS which is parallel and very fast.
#114
Adsorption is most difficult to compute at low temperatures where the system might get stuck in meta-stable states. With parallel-tempering and hyper-parallel tempering you overcome these free energy bottle necks. Also techniques like expanded ensembles help to overcome the problem of low insertion/deletion rates.
#115
General / Re: Raspa on Windows
May 05, 2021, 01:46:40 PM
 I am not using windows myself, but you just have to setup your setup the compilers.
There are also unix-like environments under windows like the 'WSL' (windows subsystem for linux) and MSYS.
#116
See:

OCTP: A Tool for On-the-fly Calculation of Transport Properties of Fluids with the Order-n Algorithm in LAMMPS
S.H. Jamali, L. Wolff, T.M. Becker, M. de Groen, M. Ramdin, R. Hartkamp, A. Bardow, T.J.H. Vlugt, O.A. Moultos
Journal of Chemical Information and Modeling, 2019, 59, 1290-1294.
#117
You should be able to add an 'ellipsoid'. See the IRMOF-1 example in the 'primitives' section of the Gallery.
#118
General / Re: Problems installing on Ubuntu
April 08, 2021, 04:19:10 PM
Apparently, the new Ubuntu removed sysctl. I have replaced sysctl by uctsname.
Please update to v2.0.42, and check whether it now works for you on Ubuntu 20.10.
#119
Drag the MFI-example to your local projects so that it is editable. Then select the channel in the 'Scene Navigator' (See help).
After that go to the detail-view called 'Appearance' on the right, and set the properties of the 'primitive' (like the color and shape/size of the cylinder primitive).
#120
It is a standard example of iRASPA. It is in the gallery examples.
Gallery -> Primitives -> MFI
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