[DFTB-Plus-User] analyzing MD calculations

juhasz.g.aa juhasz.g.aa at m.titech.ac.jp
Mon Nov 20 03:37:29 CET 2017

Dear all, 
I am looking for analyzing some MD simulations, however I fast realized I lacking many of the tools (and also lacking experience in MD).

Can anyone recommend a toolkit or software that can help me in calculation radial distribution functions and connectivity tables to analyze DFTB+ MD outputs? I would like to find eg. absorption or reaction steps on surfaces... 
I have a hard time especially with calculating and analyzing connectivity, the free tools I found were made to classical MD simulations on protein and such, using the same connectivity throughout the calculation from input PDB file.  
Now I understand I can just code many of these myself, but if there are tools for that it would save me a lot of sweat and tears.

Thank you for your kind help in forward.
Gergely Juhasz
Tokyo Institute of Technology

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