[DFTB-Plus-User] Request for Radial distribution function from md output and severe (174): SIGSEGV, segmentation fault occurred

Gabriele Penazzi penazzi at uni-bremen.de
Tue Jan 5 15:05:58 CET 2016


On 01/05/2016 01:05 PM, Faruq, Muhammad wrote:
> Dear Dr Aradi/All
> 
> I want to calculate the RDF from the MD output. Could you please let me
> how can I do it. 

There's a plugin on VMD you can use.

If you are proficient with python you can also give a look to a
(undocumented) module I wrote sometimes ago
(https://bitbucket.org/gpenazzi/dftbtools/src/2885ddd67256ea212aab2a1be7b44ce046fb9db2/analysis.py),
but you need to have Atomic Simulation Environment installed to use it.
Or you can check the script therein rdf_from_pdb.py referenced.


--
Dr. Gabriele Penazzi
BCCMS - University of Bremen

http://www.bccms.uni-bremen.de/
http://sites.google.com/site/gabrielepenazzi/
phone: +49 (0) 421 218 62337
mobile: +49 (0) 151 19650383


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