[gmx-developers] dynamic topology

[Jason DeJoannis]

Hi All,

 I have a system full of Argon and Krypton atoms. During
the simulation I pick some atoms and change their type.
Or at least I try to change their type. So far I am changing
a couple of things inside top->atoms such as the mass and 
the type.

 Unfortunately this is not enough. The md trajectory is 
identical to the reference simulation with no mutations.
What else do I need to change? 

 I noticed that the force() routine does not use top->atoms 
and therefore it might be necessary to change the mdatoms 
data. Anything I am missing?

Thanks,

---
Jason de Joannis, Ph.D.
Chemistry Department, Emory University
1515 Pierce Dr. NE, Atlanta, GA 30322
Phone: (404) 712-2983
Email: jdejoan at emory.edu
http://userwww.service.emory.edu/~jdejoan