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91
Visualization / Re: Get channel and cages from zeolites in iRaspa
« Last post by David Dubbeldam on May 04, 2021, 07:50:02 PM »
You should be able to add an 'ellipsoid'. See the IRMOF-1 example in the 'primitives' section of the Gallery.
92
General / Problems on Compiling RASPA2
« Last post by LHZF on May 01, 2021, 10:10:58 PM »
Hi, Greetings!

On trying to install RASPA on my PC an unrecorded error in the community has been reported: I encounter a problem in the file output.ac;
The problem is described as the following:

"(...)

output.c  -DDLL_EXPORT -DPIC -o .libs/output.o
output.c: In function ‘ReadRestartOutput’:
output.c:7981:62:error: request for member ‘__pos’ in something not a structure or union
 7981 |       if(((OutputFilePtr=fopen(buffer2,"r+"))!=NULL)||(pos.__pos<0))
      |                                                              ^
output.c:8005:40: error: request for member ‘__pos’ in something not a structure or union
 8005 |         if(feof(OutputFilePtr)||(pos.__pos>sz))
      |                                        ^
output.c:8012:99: error: request for member ‘__pos’ in something not a structure or union
 8012 |           fprintf(stderr,"Failed to Reposition output-file at %ld ( beyond file-length %ld)\n",pos.__pos,sz);
      |                                                                                                   ^
output.c:8024:101: error: request for member ‘__pos’ in something not a structure or union
 8024 |           fprintf(stderr,"Succesfully repositioned output-file of size %ld to position %ld\n",sz,pos.__pos);
      |                                                                                                     ^



I have tried to compile the software by changing the highlighted variable, deleting "__pos", although it was not a way out.

Important information:
I'm working on Windows 10 OS, using VSCode with a ZSH terminal.

Hope for instructions,
93
Simulation algorithms and theory / Order-N Implementation for Computing MSD
« Last post by raghuram14 on April 30, 2021, 04:14:32 PM »
Hello,

I have noticed RASPA implements the order-N method to estimate the correlations and diffusion coefficients. Are you aware if there is a similar implementation available in LAMMPS ? Is it possible to implement the routine within the LAMMPS engine? The algorithm I discuss here has been detailed in the following reference:

David Dubbeldam , Denise C. Ford , Donald E. Ellis & Randall Q. Snurr (2009) A new perspective on the order-n algorithm for computing correlation functions, Molecular Simulation, 35:12-13, 1084-1097

Thank you,
Raghu
94
Visualization / Re: Get channel and cages from zeolites in iRaspa
« Last post by cbornes on April 22, 2021, 01:19:21 PM »
Hi David thanks for the answer.

I'm not quite sure how I can transform the tubes into a sphere. I've been playing around with the transformation number under Appearance --> Properties but I can not transform a tube into a sphere. I was able to do cubes, pyramids and so on.
95
Parallel tempering (PT)
Parallel mole fraction (PMF)
96
General / The difference between PMF/PT-MC and setting each MF/Temperature GCMC job
« Last post by jimmy on April 18, 2021, 07:40:01 AM »
Dear all,
I am wondering what is the difference between the PMF/PT-MC simulations and we set several GCMC jobs with different Mole Fractions or Temperatures? Will PMF/PT-MC produce higher acceptance than we set individual jobs?

Thank you.
97
General / Re: Problems installing on Ubuntu
« Last post by heitorabreu on April 08, 2021, 09:25:16 PM »
Now it is working fine.
Thank you!
Heitor
98
General / Re: Problems installing on Ubuntu
« Last post by David Dubbeldam on 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.
99
Visualization / Re: Get channel and cages from zeolites in iRaspa
« Last post by David Dubbeldam on April 08, 2021, 10:00:31 AM »
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).
100
General / Problems installing on Ubuntu
« Last post by heitorabreu on April 08, 2021, 03:37:00 AM »
Dear all,
I am trying to install RASPA on ubuntu 20.10 and I am having the following problem:

output.c:43:10: fatal error: sysctl.h: Arquivo ou diretório inexistente
   43 | #include <sysctl.h>

Can anyone help me with this problem?

Thank you in advance.
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