[gmx-developers] Shell polarization

[Juan S. Medina Alvarez]

Hello,

 I'm working with a polarizable model of Water (TTM2.1F) and I try to transcribe it to Gromacs' "grammar" using a dummy shell particle to describe polarizability.  Both the model with shell particle and without it worked properly in the NVT ensemble. In the NVE ensemble, nevertheless, the model without shell particle worked well conserving energy but the model with the shell particle didn't. (with the same set of parameters specially those of Ewald and Shake tolerance).
 So is it possible that the iterative process to arrive a minimum of the electric field in the shell polarization model really maps the whole system from t to t+dt in a non conservative way?
 Could I ask this question to the programmer? (did He/She implement the model only for the NVT ensemble?)
 Do someone know some paper of a NVE Ensemble employing shell polarizability of any chemical nature --not only water--?

 I would be very thankful with the information

 Juan S. Medina Álvarez, Ph. D.
IUSIANI, ULPGC, SPAIN
tlazcala at yahoo.com

       
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