[MMTK] How to check a minimized universe for convergence

Guido Wagner wagner at chemie.uni-frankfurt.de
Fri Jun 26 12:38:22 UTC 2009


Dear list,

I'd like to check if a minimization did converge and how many 
minimization steps were used (ConjugateGradientMininimizer ). Is there 
an easy way to get these values, that does not hurt performance too much ?

I allready thougt of the following methods:

- create a trajectory and read the number of steps from the 
trajectory-object (might slow down the calculation)
- add a counter as a forcefield term (the forcefield is evaluated far 
mor often than the max. minimization steps)
- create a custom action-object for counting (as far as I found out, 
this requires writing a special C-library with a Cfuntion just for counting)


Guido




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