AMBER Archive (2006)

Subject: AMBER: polarization effects

From: Vitor Manuel Sousa F?x (vfelix_at_dq.ua.pt)
Date: Sun Oct 01 2006 - 09:08:55 CDT

I am simulating the interaction between the metal halogen
ion pairs and a receptor. The metal atom is bonded to
receptor via oxygen donor atoms while the anion is via
hydrogen bonds. I would like to know if the gaff force
field is appropriated for this type of MD simulations
(free energy calculations in CH3CN), or if I have to
considere polarisation for these simulations

Thank you very much in advance for some help

Vitor Felix

*****************************
Vitor Felix
Department of Chemistry
University of Aveiro
3810-193 Aveiro
Portugal
Tel: 351 234 370 729
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