[DFTB-Plus-User] Fragment count and identification code

[Debasis Sengupta]

All,
I am running a MD simulation where molecules react and produce fragments 
(other molecules).  Does anyone have a script/code to count the total 
number of fragments along the trajectory? Also, it will be best if this 
also identifies the types of fragments and their counts. For example, if 
a molecule C4H10 breaks into C2H2 and H2 (like 2 C2H2 and 3 H2), the 
code should be able to count the number each fragment type (C4H0, C2H2 
and H2) along the trajectory.  I would really appreciate if any one has 
one such code and willing to share.  Thanks
Debasis Sengupta

-- 
Debasis Sengupta, Ph.D
Manager, Computational Material Design
CFD Research Corporation
215 Wynn Drive, Huntsville, AL 35805
Ph: 908-752-4843
Fax: 256-726-4806
http://www.cfdrc.com

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