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Messages - David Dubbeldam

#106
I don't think this is currently possible. The implementation of the CBMC algorithm used for the insertion is the limitation here.
#107
No, the pressure is indeed not used in this example.
I will remove the pressure line in the example.
#108
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.
#109
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).
#110
No. For MD, you're better off using LAMMPS which is parallel and very fast.
#111
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.
#112
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.
#113
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.
#114
You should be able to add an 'ellipsoid'. See the IRMOF-1 example in the 'primitives' section of the Gallery.
#115
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.
#116
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).
#117
It is a standard example of iRASPA. It is in the gallery examples.
Gallery -> Primitives -> MFI
#118
General / Re: ForceField Parameter for Carbon
March 06, 2021, 06:29:26 PM
The potential is defined differently in DREIDING. If you use it in the formula of the LJ with the most common form, then you need to convert sigma.
#119
What is the start point, do you already have the two cif files? You could then just add the content of the atoms to the other (if they have the same unit cell information).
if you have for example pdb's then use a converting program like openbabel.
#120
Input files and parameters / Re: Density histograms
February 12, 2021, 11:07:08 AM
I do not think there is a such a function. Always check the output file whether it corresponds to your input.
There is a setting "ComputeEnergyHistogram" or "ComputeDensityProfile3DVTKGrid".